4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid

C20H13ClN2O3S2 — CID 89457991

IUPAC4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)sc12
InChIInChI=1S/C20H13ClN2O3S2/c1-10-3-2-4-14-16(10)28-19(22-14)17(24)23-18-15(20(25)26)13(9-27-18)11-5-7-12(21)8-6-11/h2-9H,1H3,(H,23,24)(H,25,26)
InChIKeyNCXVKJXUBOUTOO-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.94
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 89457991) has the molecular formula C20H13ClN2O3S2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID89457991
Molecular FormulaC20H13ClN2O3S2
Molecular Weight428.92 g/mol
Exact Mass428.01
IUPAC Name4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)sc12
InChIInChI=1S/C20H13ClN2O3S2/c1-10-3-2-4-14-16(10)28-19(22-14)17(24)23-18-15(20(25)26)13(9-27-18)11-5-7-12(21)8-6-11/h2-9H,1H3,(H,23,24)(H,25,26)
InChIKeyNCXVKJXUBOUTOO-UHFFFAOYSA-N
XLogP5.94
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.94
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

2-(2,1,3-benzothiadiazole-4-carbonylamino)-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67052275
2-[(5-chloro-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 53380517
2-[(4-chlorobenzoyl)amino]-4-(3,4-dimethylphenyl)thiophene-3-carboxylic acid
CID 25225963
4-(4-chlorophenyl)-2-(2,2-dimethylpropanoylamino)thiophene-3-carboxylic acid
CID 913955
2-[(5-chloro-1,3-benzoxazole-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 91116195
4-(4-chlorophenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonylamino)thiophene-3-carboxylic acid
CID 58295516
4-(3-chlorophenyl)-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylic acid
CID 71000646
4-(4-chlorophenyl)-2-[[hydroxy(phenyl)methyl]amino]thiophene-3-carboxylic acid
CID 155328025
2-[(3-methylbenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylic acid
CID 1037842
2-[(3-chloro-4-methylsulfonylthiophene-2-carbonyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylic acid
CID 67225341
4-(4-chlorophenyl)-2-[[2-(trifluoromethyl)pyrimidine-5-carbonyl]amino]thiophene-3-carboxylic acid
CID 67225295
methyl 4-(4-chlorophenyl)-2-[[3-methyl-2-(4-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4607107

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 89457991) is 4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1cccc2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)sc12.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is NCXVKJXUBOUTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O3S2/c1-10-3-2-4-14-16(10)28-19(22-14)17(24)23-18-15(20(25)26)13(9-27-18)11-5-7-12(21)8-6-11/h2-9H,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 428.92 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(7-methyl-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 89457991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).