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

C20H12F2N2O3S2 — CID 53380414

IUPAC2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4ccc(F)cc4s3)c2C(=O)O)c(F)c1
InChIInChI=1S/C20H12F2N2O3S2/c1-9-2-4-11(13(22)6-9)12-8-28-18(16(12)20(26)27)24-17(25)19-23-14-5-3-10(21)7-15(14)29-19/h2-8H,1H3,(H,24,25)(H,26,27)
InChIKeyDTAICBTUFKIBMA-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.56
Rot. Bonds4

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

2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 53380414) has the molecular formula C20H12F2N2O3S2 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
PubChem CID53380414
Molecular FormulaC20H12F2N2O3S2
Molecular Weight430.46 g/mol
Exact Mass430.03
IUPAC Name2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4ccc(F)cc4s3)c2C(=O)O)c(F)c1
InChIInChI=1S/C20H12F2N2O3S2/c1-9-2-4-11(13(22)6-9)12-8-28-18(16(12)20(26)27)24-17(25)19-23-14-5-3-10(21)7-15(14)29-19/h2-8H,1H3,(H,24,25)(H,26,27)
InChIKeyDTAICBTUFKIBMA-UHFFFAOYSA-N
XLogP5.56
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.56
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

Methyl 2-(1,3-benzothiazole-2-carbonylamino)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4088395
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
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
2-[(3-Fluorobenzoyl)amino]-4-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid
CID 46184119
4-(1,3-Benzothiazole-2-carbonylamino)-2-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid
CID 51033462
4-(2,3-Difluoro-4-methylphenyl)-2-[(6-methoxy-1,3-benzothiazole-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 53380015
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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid (CID 53380414) is 2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3nc4ccc(F)cc4s3)c2C(=O)O)c(F)c1.
What is the InChIKey of 2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is DTAICBTUFKIBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N2O3S2/c1-9-2-4-11(13(22)6-9)12-8-28-18(16(12)20(26)27)24-17(25)19-23-14-5-3-10(21)7-15(14)29-19/h2-8H,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid?
2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 430.46 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1,3-benzothiazole-2-carbonyl)amino]-4-(2-fluoro-4-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 53380414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).