1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3,5-dichloro-4-methoxyphenyl)-(1,1-dioxo-2H-1,3-benzothiazol-3-yl)methanone

2.1.2 InChI

InChI=1S/C15H11Cl2NO4S/c1-22-14-10(16)6-9(7-11(14)17)15(19)18-8-23(20,21)13-5-3-2-4-12(13)18/h2-7H,8H2,1H3

2.1.3 InChI Key

BOPHLMCKQCZVFY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1Cl)C(=O)N2CS(=O)(=O)C3=CC=CC=C32)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1285573-44-5

2. Starbld0008026

3. Schembl10322864

4. Bophlmckqczvfy-uhfffaoysa-n

5. 3-(3,5-dichloro-4-methoxybenzoyl)-1,1-dioxo-2,3-dihydro-1,3-benzothiazole

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₁Cl₂NO₄S
Molecular Weight	372.2 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	72.1
Heavy Atom Count	23
Formal Charge	0
Complexity	552
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

(3,5-Dichloro-4-methoxyphenyl)(1,1-dioxidobenzo[d]thiazol-3(2H)-yl)methanone