2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid

C28H22N2O4S — CID 166589503

About 2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid

2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid (PubChem CID 166589503) has the molecular formula C28H22N2O4S and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
• PubChem CID: 166589503
• Molecular Formula: C28H22N2O4S
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.13
• IUPAC Name: 2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid
• SMILES: Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cnc(-c4ccccc4)s3)cc(=O)c2c1
• InChI: InChI=1S/C28H22N2O4S/c1-16-12-20(17(2)30-22-11-7-6-10-19(22)28(32)33)26-21(13-16)23(31)14-24(34-26)25-15-29-27(35-25)18-8-4-3-5-9-18/h3-15,17,30H,1-2H3,(H,32,33)
• InChIKey: KTEVFLBHGIOTQR-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid?

The IUPAC name of 2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid (CID 166589503) is 2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid.

What is the SMILES notation for 2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid?

The canonical SMILES for 2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2oc(-c3cnc(-c4ccccc4)s3)cc(=O)c2c1.

What is the InChIKey of 2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid?

The InChIKey is KTEVFLBHGIOTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4S/c1-16-12-20(17(2)30-22-11-7-6-10-19(22)28(32)33)26-21(13-16)23(31)14-24(34-26)25-15-29-27(35-25)18-8-4-3-5-9-18/h3-15,17,30H,1-2H3,(H,32,33).

What are the key properties of 2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid?

2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid has a molecular weight of 482.56 g/mol, XLogP of 6.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-methyl-4-oxo-2-(2-phenyl-1,3-thiazol-5-yl)chromen-8-yl]ethylamino]benzoic acid is sourced from PubChem (CID 166589503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).