3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid

C17H12N2O3S — CID 164611015

IUPAC3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C17H12N2O3S/c20-15(18-13-8-4-7-12(9-13)17(21)22)16-19-14(10-23-16)11-5-2-1-3-6-11/h1-10H,(H,18,20)(H,21,22)
InChIKeyHAEFFGHWBBJGHJ-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.76
Rot. Bonds4

About 3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid

3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid (PubChem CID 164611015) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid
PubChem CID164611015
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cccc(NC(=O)c2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C17H12N2O3S/c20-15(18-13-8-4-7-12(9-13)17(21)22)16-19-14(10-23-16)11-5-2-1-3-6-11/h1-10H,(H,18,20)(H,21,22)
InChIKeyHAEFFGHWBBJGHJ-UHFFFAOYSA-N
XLogP3.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid (CID 164611015) is 3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of 3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid?
The InChIKey is HAEFFGHWBBJGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-15(18-13-8-4-7-12(9-13)17(21)22)16-19-14(10-23-16)11-5-2-1-3-6-11/h1-10H,(H,18,20)(H,21,22).
What are the key properties of 3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid?
3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid has a molecular weight of 324.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenyl-1,3-thiazole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 164611015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).