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

C21H11F5N2O3S2 — CID 53380516

IUPAC4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4cc(C(F)(F)F)ccc4s3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C21H11F5N2O3S2/c1-8-2-4-10(16(23)15(8)22)11-7-32-18(14(11)20(30)31)28-17(29)19-27-12-6-9(21(24,25)26)3-5-13(12)33-19/h2-7H,1H3,(H,28,29)(H,30,31)
InChIKeyODJZPUKNUCSOJA-UHFFFAOYSA-N
MW498.45 g/mol
LogP6.58
Rot. Bonds4

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

4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 53380516) has the molecular formula C21H11F5N2O3S2 and a molecular weight of 498.45 g/mol. Its IUPAC name is 4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID53380516
Molecular FormulaC21H11F5N2O3S2
Molecular Weight498.45 g/mol
Exact Mass498.01
IUPAC Name4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESCc1ccc(-c2csc(NC(=O)c3nc4cc(C(F)(F)F)ccc4s3)c2C(=O)O)c(F)c1F
InChIInChI=1S/C21H11F5N2O3S2/c1-8-2-4-10(16(23)15(8)22)11-7-32-18(14(11)20(30)31)28-17(29)19-27-12-6-9(21(24,25)26)3-5-13(12)33-19/h2-7H,1H3,(H,28,29)(H,30,31)
InChIKeyODJZPUKNUCSOJA-UHFFFAOYSA-N
XLogP6.58
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 56.58
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid (CID 53380516) is 4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid is Cc1ccc(-c2csc(NC(=O)c3nc4cc(C(F)(F)F)ccc4s3)c2C(=O)O)c(F)c1F.
What is the InChIKey of 4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is ODJZPUKNUCSOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F5N2O3S2/c1-8-2-4-10(16(23)15(8)22)11-7-32-18(14(11)20(30)31)28-17(29)19-27-12-6-9(21(24,25)26)3-5-13(12)33-19/h2-7H,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid?
4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 498.45 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-4-methylphenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 53380516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).