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

C20H11ClF2N2O3S2 — CID 53380517

IUPAC2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4cc(Cl)ccc4s3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H11ClF2N2O3S2/c1-8-2-4-10(16(23)15(8)22)11-7-29-18(14(11)20(27)28)25-17(26)19-24-12-6-9(21)3-5-13(12)30-19/h2-7H,1H3,(H,25,26)(H,27,28)
InChIKeyWOJOGBQGTHRKCU-UHFFFAOYSA-N
MW464.90 g/mol
LogP6.22
Rot. Bonds4

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

2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 53380517) has the molecular formula C20H11ClF2N2O3S2 and a molecular weight of 464.90 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
PubChem CID53380517
Molecular FormulaC20H11ClF2N2O3S2
Molecular Weight464.90 g/mol
Exact Mass463.99
IUPAC Name2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4cc(Cl)ccc4s3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C20H11ClF2N2O3S2/c1-8-2-4-10(16(23)15(8)22)11-7-29-18(14(11)20(27)28)25-17(26)19-24-12-6-9(21)3-5-13(12)30-19/h2-7H,1H3,(H,25,26)(H,27,28)
InChIKeyWOJOGBQGTHRKCU-UHFFFAOYSA-N
XLogP6.22
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.90
LogP ≤ 56.22
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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Related Compounds

4-(2,3-difluoro-4-methylphenyl)-2-[(2-fluoro-6-hydroxybenzoyl)amino]thiophene-3-carboxylic acid
CID 89458409
4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 89457991
4-(2,3-difluoro-4-methylphenyl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458019
4-(2,3-difluoro-4-methylphenyl)-2-[(3-hydroxy-5-nitrosothiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 123420348
4-(2,3-difluoro-4-methylphenyl)-2-[(2-hydroxy-3-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 89458249
4-(2,3-difluoro-4-methylphenyl)-2-[[2-(methylamino)benzoyl]amino]thiophene-3-carboxylic acid
CID 89458011
2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 91116195
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid;1,2,3-benzothiadiazole-5-carbonyl chloride;1,2,3-benzothiadiazole-5-carboxylic acid;tert-butyl 2-amino-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate;tert-butyl 2-(1,2,3-benzothiadiazole-5-carbonylamino)-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylate
CID 158421083
ethyl N-[2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carbonyl]carbamate
CID 86581527
4-(1-benzofuran-2-yl)-2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carboxylic acid;2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid;4-(4-chloro-2-fluorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;4-(4-chlorophenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid;2-[(4-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid;4-(2-fluoro-4-methylphenyl)-2-[(6-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 159243303
4-(2,4-dichlorophenyl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 25225581

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid (CID 53380517) is 2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3nc4cc(Cl)ccc4s3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is WOJOGBQGTHRKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF2N2O3S2/c1-8-2-4-10(16(23)15(8)22)11-7-29-18(14(11)20(27)28)25-17(26)19-24-12-6-9(21)3-5-13(12)30-19/h2-7H,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid?
2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 464.90 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 53380517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).