CAS 69689-86-7

1 2D Structure

CAS 69689-86-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (2Z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate

2.1.2 InChI

InChI=1S/C45H37N3O3S/c1-2-50-42(49)41(48-51-45(37-27-15-6-16-28-37,38-29-17-7-18-30-38)39-31-19-8-20-32-39)40-33-52-43(46-40)47-44(34-21-9-3-10-22-34,35-23-11-4-12-24-35)36-25-13-5-14-26-36/h3-33H,2H2,1H3,(H,46,47)/b48-41-

2.1.3 InChI Key

FKRLRAWKHDWOEM-BCUHICPISA-N

2.1.4 Canonical SMILES

CCOC(=O)C(=NOC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7

2.1.5 Isomeric SMILES

CCOC(=O)/C(=N\OC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)/C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 69689-86-7

2. Ethyl (2z)-2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-trityloxyiminoacetate

3. Schembl2455165

4. Schembl3087169

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₃₇N₃O₃S
Molecular Weight	699.9 g/mol
XLogP3	11.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	14
Exact Mass	699.25556322 g/mol
Monoisotopic Mass	699.25556322 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS 69689-86-7

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