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

C21H14F2N2O4S2 — CID 53380015

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCOc1ccc2nc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)sc2c1
InChIInChI=1S/C21H14F2N2O4S2/c1-9-3-5-11(17(23)16(9)22)12-8-30-19(15(12)21(27)28)25-18(26)20-24-13-6-4-10(29-2)7-14(13)31-20/h3-8H,1-2H3,(H,25,26)(H,27,28)
InChIKeyNYJZWWCFHAMHRA-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.57
Rot. Bonds5

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

4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 53380015) has the molecular formula C21H14F2N2O4S2 and a molecular weight of 460.48 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID53380015
Molecular FormulaC21H14F2N2O4S2
Molecular Weight460.48 g/mol
Exact Mass460.04
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCOc1ccc2nc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)sc2c1
InChIInChI=1S/C21H14F2N2O4S2/c1-9-3-5-11(17(23)16(9)22)12-8-30-19(15(12)21(27)28)25-18(26)20-24-13-6-4-10(29-2)7-14(13)31-20/h3-8H,1-2H3,(H,25,26)(H,27,28)
InChIKeyNYJZWWCFHAMHRA-UHFFFAOYSA-N
XLogP5.57
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-{[2-(6-Ethoxybenzothiazol-2-ylthio)acetylamino]methyl}benzoic acid
CID 17386453
4-(1,3-Benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 51033462
4-(2,3-Difluoro-4-methylphenyl)-2-[(3-oxido-1,3-benzothiazol-3-ium-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380111
2-[(7-Amino-1,3-benzothiazole-2-carbonyl)amino]-4-(2,3-difluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 53380116
4-(2,3-Difluoro-4-methylphenyl)-2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380411
2-[(6-Fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 53380414
2-(1,3-Benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 53380514
2-[(4-Fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 53380515
4-(2,3-Difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid
CID 53380516
2-(2,3-Difluoro-4-methylphenyl)-4-[(6-hydroxy-1,3-benzothiazole-5-carbonyl)amino]thiophene-3-carboxylic acid
CID 58191498
2-(1,3-Benzoxazole-2-carbonylamino)-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 58295584
2-[2-[[5-Ethyl-3-[6-(trifluoromethoxy)-1,3-benzothiazole-2-carbonyl]thiophen-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
CID 59233418

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 53380015) is 4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is COc1ccc2nc(C(=O)Nc3scc(-c4ccc(C)c(F)c4F)c3C(=O)O)sc2c1.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is NYJZWWCFHAMHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N2O4S2/c1-9-3-5-11(17(23)16(9)22)12-8-30-19(15(12)21(27)28)25-18(26)20-24-13-6-4-10(29-2)7-14(13)31-20/h3-8H,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 460.48 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 53380015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).