2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid

C19H10ClFN2O3S2 — CID 59535959

IUPAC2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C19H10ClFN2O3S2/c20-11-6-5-9(7-12(11)21)10-8-27-17(15(10)19(25)26)23-16(24)18-22-13-3-1-2-4-14(13)28-18/h1-8H,(H,23,24)(H,25,26)
InChIKeyXWNUGUWXDKSHFN-UHFFFAOYSA-N
MW432.89 g/mol
LogP5.77
Rot. Bonds4

About 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid

2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid (PubChem CID 59535959) has the molecular formula C19H10ClFN2O3S2 and a molecular weight of 432.89 g/mol. Its IUPAC name is 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid
PubChem CID59535959
Molecular FormulaC19H10ClFN2O3S2
Molecular Weight432.89 g/mol
Exact Mass431.98
IUPAC Name2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1nc2ccccc2s1
InChIInChI=1S/C19H10ClFN2O3S2/c20-11-6-5-9(7-12(11)21)10-8-27-17(15(10)19(25)26)23-16(24)18-22-13-3-1-2-4-14(13)28-18/h1-8H,(H,23,24)(H,25,26)
InChIKeyXWNUGUWXDKSHFN-UHFFFAOYSA-N
XLogP5.77
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.89
LogP ≤ 55.77
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-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid (CID 59535959) is 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Cl)c(F)c2)c1C(=O)O)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid?
The InChIKey is XWNUGUWXDKSHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClFN2O3S2/c20-11-6-5-9(7-12(11)21)10-8-27-17(15(10)19(25)26)23-16(24)18-22-13-3-1-2-4-14(13)28-18/h1-8H,(H,23,24)(H,25,26).
What are the key properties of 2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid?
2-(1,3-benzothiazole-2-carbonylamino)-4-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid has a molecular weight of 432.89 g/mol, XLogP of 5.77, 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-(4-chloro-3-fluorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 59535959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).