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

C20H10ClF3N2O3S2 — CID 53380625

IUPAC4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C20H10ClF3N2O3S2/c21-11-4-1-9(2-5-11)12-8-30-17(15(12)19(28)29)26-16(27)18-25-13-7-10(20(22,23)24)3-6-14(13)31-18/h1-8H,(H,26,27)(H,28,29)
InChIKeyBXLGFIHLCIPMIT-UHFFFAOYSA-N
MW482.89 g/mol
LogP6.65
Rot. Bonds4

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

4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 53380625) has the molecular formula C20H10ClF3N2O3S2 and a molecular weight of 482.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID53380625
Molecular FormulaC20H10ClF3N2O3S2
Molecular Weight482.89 g/mol
Exact Mass481.98
IUPAC Name4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C20H10ClF3N2O3S2/c21-11-4-1-9(2-5-11)12-8-30-17(15(12)19(28)29)26-16(27)18-25-13-7-10(20(22,23)24)3-6-14(13)31-18/h1-8H,(H,26,27)(H,28,29)
InChIKeyBXLGFIHLCIPMIT-UHFFFAOYSA-N
XLogP6.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.89
LogP ≤ 56.65
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-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid (CID 53380625) is 4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is BXLGFIHLCIPMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF3N2O3S2/c21-11-4-1-9(2-5-11)12-8-30-17(15(12)19(28)29)26-16(27)18-25-13-7-10(20(22,23)24)3-6-14(13)31-18/h1-8H,(H,26,27)(H,28,29).
What are the key properties of 4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 482.89 g/mol, XLogP of 6.65, 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-[[5-(trifluoromethyl)-1,3-benzothiazole-2-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 53380625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).