1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-3-(2-bromo-3,4-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide

2.1.2 InChI

InChI=1S/C16H14BrNO5S/c17-14-9(1-3-10(19)16(14)23)2-4-13(24)18-7-8-5-11(20)15(22)12(21)6-8/h1-6,19-23H,7H2,(H,18,24)/b4-2+

2.1.3 InChI Key

XDDQKKXXQHUUHJ-DUXPYHPUSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C(=C1C=CC(=S)NCC2=CC(=C(C(=C2)O)O)O)Br)O)O

2.1.5 Isomeric SMILES

C1=CC(=C(C(=C1/C=C/C(=S)NCC2=CC(=C(C(=C2)O)O)O)Br)O)O

2.2 Other Identifiers

2.2.1 UNII

K1WT1A1UP5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Nt219

2. Nt-219

3. 2-propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-n-((3,4,5-trihydroxyphenyl)methyl)-

4. 2-propenethioamide, 3-(2-bromo-3,4-dihydroxyphenyl)-n-((3,4,5-trihydroxyphenyl)methyl)-, (2e)-

5. Unii-k1wt1a1up5

6. Chembl3679680

7. Schembl12659248

8. Bdbm101913

9. Hy-145935

10. Cs-0436350

11. Us8536227, 5

12. 1198078-60-2

13. 1395878-40-6

2.4 Create Date

2019-01-19

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₄BrNO₅S
Molecular Weight	412.3 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	410.97761 g/mol
Monoisotopic Mass	410.97761 g/mol
Topological Polar Surface Area	145 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	454
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

NT219