(E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide

C28H20N2O3S — CID 108748092

About (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide

(E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide (PubChem CID 108748092) has the molecular formula C28H20N2O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
• PubChem CID: 108748092
• Molecular Formula: C28H20N2O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.12
• IUPAC Name: (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide
• SMILES: Cc1ccccc1-c1nc(-c2ccc(NC(=O)/C=C/c3coc4ccccc4c3=O)cc2)cs1
• InChI: InChI=1S/C28H20N2O3S/c1-18-6-2-3-7-22(18)28-30-24(17-34-28)19-10-13-21(14-11-19)29-26(31)15-12-20-16-33-25-9-5-4-8-23(25)27(20)32/h2-17H,1H3,(H,29,31)/b15-12+
• InChIKey: NBNKLMUXLMBFNH-NTCAYCPXSA-N
• XLogP: 6.54
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?

The IUPAC name of (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide (CID 108748092) is (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide is Cc1ccccc1-c1nc(-c2ccc(NC(=O)/C=C/c3coc4ccccc4c3=O)cc2)cs1.

What is the InChIKey of (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?

The InChIKey is NBNKLMUXLMBFNH-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H20N2O3S/c1-18-6-2-3-7-22(18)28-30-24(17-34-28)19-10-13-21(14-11-19)29-26(31)15-12-20-16-33-25-9-5-4-8-23(25)27(20)32/h2-17H,1H3,(H,29,31)/b15-12+.

What are the key properties of (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide?

(E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide has a molecular weight of 464.55 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]-3-(4-oxochromen-3-yl)prop-2-enamide is sourced from PubChem (CID 108748092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).