2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid

C20H10F4N2O3S2 — CID 53380514

IUPAC2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(C(F)(F)F)cc2F)c1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C20H10F4N2O3S2/c21-12-7-9(20(22,23)24)5-6-10(12)11-8-30-17(15(11)19(28)29)26-16(27)18-25-13-3-1-2-4-14(13)31-18/h1-8H,(H,26,27)(H,28,29)
InChIKeyYFXKLYUYPWGGPJ-UHFFFAOYSA-N
MW466.44 g/mol
LogP6.13
Rot. Bonds4

About 2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid

2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (PubChem CID 53380514) has the molecular formula C20H10F4N2O3S2 and a molecular weight of 466.44 g/mol. Its IUPAC name is 2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
PubChem CID53380514
Molecular FormulaC20H10F4N2O3S2
Molecular Weight466.44 g/mol
Exact Mass466.01
IUPAC Name2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(C(F)(F)F)cc2F)c1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C20H10F4N2O3S2/c21-12-7-9(20(22,23)24)5-6-10(12)11-8-30-17(15(11)19(28)29)26-16(27)18-25-13-3-1-2-4-14(13)31-18/h1-8H,(H,26,27)(H,28,29)
InChIKeyYFXKLYUYPWGGPJ-UHFFFAOYSA-N
XLogP6.13
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 56.13
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 2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (CID 53380514) is 2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(C(F)(F)F)cc2F)c1C(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The InChIKey is YFXKLYUYPWGGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F4N2O3S2/c21-12-7-9(20(22,23)24)5-6-10(12)11-8-30-17(15(11)19(28)29)26-16(27)18-25-13-3-1-2-4-14(13)31-18/h1-8H,(H,26,27)(H,28,29).
What are the key properties of 2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid has a molecular weight of 466.44 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazole-2-carbonylamino)-4-[2-fluoro-4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 53380514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).