4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid

C20H13FN2O3S2 — CID 51033462

IUPAC4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)c3nc4ccccc4s3)c2C(=O)O)c(F)c1
InChIInChI=1S/C20H13FN2O3S2/c1-10-6-7-11(12(21)8-10)17-16(20(25)26)14(9-27-17)22-18(24)19-23-13-4-2-3-5-15(13)28-19/h2-9H,1H3,(H,22,24)(H,25,26)
InChIKeyKMISKDCDRWYTIM-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.42
Rot. Bonds4

About 4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid

4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 51033462) has the molecular formula C20H13FN2O3S2 and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
PubChem CID51033462
Molecular FormulaC20H13FN2O3S2
Molecular Weight412.47 g/mol
Exact Mass412.04
IUPAC Name4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2scc(NC(=O)c3nc4ccccc4s3)c2C(=O)O)c(F)c1
InChIInChI=1S/C20H13FN2O3S2/c1-10-6-7-11(12(21)8-10)17-16(20(25)26)14(9-27-17)22-18(24)19-23-13-4-2-3-5-15(13)28-19/h2-9H,1H3,(H,22,24)(H,25,26)
InChIKeyKMISKDCDRWYTIM-UHFFFAOYSA-N
XLogP5.42
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ptp1B-IN-22
CID 742352
3-[[2-(1,3-Benzothiazol-2-ylsulfanyl)acetyl]amino]-4-methylbenzoic acid
CID 2987937
2-[[3-(1,3-Benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid
CID 2811898
4-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzoic acid
CID 145976664
2-(1,3-Benzothiazole-2-carbonylamino)-5-cyanobenzoic acid
CID 44439153
3-[(4-Methylcyclohexanecarbonyl)-(2,2,2-trifluoroethyl)amino]-5-[4-(thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 25024694
3-[2,2-Difluoroethyl-(4-methylcyclohexanecarbonyl)amino]-5-[4-(thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 25026875
3-[(4-Fluoro-4-methyl-cyclohexanecarbonyl)-isopropyl-amino]-5-[4-(thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
CID 25027067
Methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)acetamido]benzoate
CID 1386531
Ethyl 2-(5-(benzo[d]thiazol-2-yl)thiophene-2-carboxamido)benzoate
CID 2141417
Ethyl 2-{[(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino}-5-phenyl-3-thiophenecarboxylate
CID 2816849
3-{[(1,3-Benzothiazol-2-ylsulfanyl)acetyl]amino}benzoic acid
CID 742353

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid (CID 51033462) is 4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2scc(NC(=O)c3nc4ccccc4s3)c2C(=O)O)c(F)c1.
What is the InChIKey of 4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is KMISKDCDRWYTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O3S2/c1-10-6-7-11(12(21)8-10)17-16(20(25)26)14(9-27-17)22-18(24)19-23-13-4-2-3-5-15(13)28-19/h2-9H,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid?
4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 412.47 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 51033462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).