2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid

C20H12F2N2O4S2 — CID 58191498

IUPAC2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)c3cc4ncsc4cc3O)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F2N2O4S2/c1-8-2-3-9(17(22)16(8)21)18-15(20(27)28)12(6-29-18)24-19(26)10-4-11-14(5-13(10)25)30-7-23-11/h2-7,25H,1H3,(H,24,26)(H,27,28)
InChIKeySVOIKUIFICGWAK-UHFFFAOYSA-N
MW446.46 g/mol
LogP5.27
Rot. Bonds4

About 2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid

2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58191498) has the molecular formula C20H12F2N2O4S2 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58191498
Molecular FormulaC20H12F2N2O4S2
Molecular Weight446.46 g/mol
Exact Mass446.02
IUPAC Name2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)c3cc4ncsc4cc3O)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H12F2N2O4S2/c1-8-2-3-9(17(22)16(8)21)18-15(20(27)28)12(6-29-18)24-19(26)10-4-11-14(5-13(10)25)30-7-23-11/h2-7,25H,1H3,(H,24,26)(H,27,28)
InChIKeySVOIKUIFICGWAK-UHFFFAOYSA-N
XLogP5.27
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid (CID 58191498) is 2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2scc(NC(=O)c3cc4ncsc4cc3O)c2C(=O)O)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is SVOIKUIFICGWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N2O4S2/c1-8-2-3-9(17(22)16(8)21)18-15(20(27)28)12(6-29-18)24-19(26)10-4-11-14(5-13(10)25)30-7-23-11/h2-7,25H,1H3,(H,24,26)(H,27,28).
What are the key properties of 2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid?
2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 446.46 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).