3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid

C16H11ClN2O2S — CID 702442

IUPAC3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C16H11ClN2O2S/c17-12-6-4-10(5-7-12)14-9-22-16(19-14)18-13-3-1-2-11(8-13)15(20)21/h1-9H,(H,18,19)(H,20,21)
InChIKeyKCUHAQFRBVBYKI-UHFFFAOYSA-N
MW330.80 g/mol
LogP4.91
Rot. Bonds4

About 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid

3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 702442) has the molecular formula C16H11ClN2O2S and a molecular weight of 330.80 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID702442
Molecular FormulaC16H11ClN2O2S
Molecular Weight330.80 g/mol
Exact Mass330.02
IUPAC Name3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIInChI=1S/C16H11ClN2O2S/c17-12-6-4-10(5-7-12)14-9-22-16(19-14)18-13-3-1-2-11(8-13)15(20)21/h1-9H,(H,18,19)(H,20,21)
InChIKeyKCUHAQFRBVBYKI-UHFFFAOYSA-N
XLogP4.91
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid (CID 702442) is 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2nc(-c3ccc(Cl)cc3)cs2)c1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is KCUHAQFRBVBYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2S/c17-12-6-4-10(5-7-12)14-9-22-16(19-14)18-13-3-1-2-11(8-13)15(20)21/h1-9H,(H,18,19)(H,20,21).
What are the key properties of 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid?
3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 330.80 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 702442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).