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

C20H11F3N2O3S2 — CID 53380411

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4ccc(F)cc4s3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H11F3N2O3S2/c1-8-2-4-10(16(23)15(8)22)11-7-29-18(14(11)20(27)28)25-17(26)19-24-12-5-3-9(21)6-13(12)30-19/h2-7H,1H3,(H,25,26)(H,27,28)
InChIKeyNVULTDXMDKLSAS-UHFFFAOYSA-N
MW448.45 g/mol
LogP5.70
Rot. Bonds4

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

4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 53380411) has the molecular formula C20H11F3N2O3S2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID53380411
Molecular FormulaC20H11F3N2O3S2
Molecular Weight448.45 g/mol
Exact Mass448.02
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4ccc(F)cc4s3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H11F3N2O3S2/c1-8-2-4-10(16(23)15(8)22)11-7-29-18(14(11)20(27)28)25-17(26)19-24-12-5-3-9(21)6-13(12)30-19/h2-7H,1H3,(H,25,26)(H,27,28)
InChIKeyNVULTDXMDKLSAS-UHFFFAOYSA-N
XLogP5.70
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 53380411) is 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3nc4ccc(F)cc4s3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is NVULTDXMDKLSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N2O3S2/c1-8-2-4-10(16(23)15(8)22)11-7-29-18(14(11)20(27)28)25-17(26)19-24-12-5-3-9(21)6-13(12)30-19/h2-7H,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 448.45 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 53380411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).