(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide

C27H19N3O3S — CID 108748605

About (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide

(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide (PubChem CID 108748605) has the molecular formula C27H19N3O3S and a molecular weight of 465.53 g/mol. Its IUPAC name is (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
• PubChem CID: 108748605
• Molecular Formula: C27H19N3O3S
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.11
• IUPAC Name: (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide
• SMILES: Cc1ccc2occ(/C=C/C(=O)Nc3cccc(-c4csc(-c5cccnc5)n4)c3)c(=O)c2c1
• InChI: InChI=1S/C27H19N3O3S/c1-17-7-9-24-22(12-17)26(32)20(15-33-24)8-10-25(31)29-21-6-2-4-18(13-21)23-16-34-27(30-23)19-5-3-11-28-14-19/h2-16H,1H3,(H,29,31)/b10-8+
• InChIKey: HAGZBVXPBXKDFY-CSKARUKUSA-N
• XLogP: 5.94
• TPSA: 85.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide (CID 108748605) is (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide is Cc1ccc2occ(/C=C/C(=O)Nc3cccc(-c4csc(-c5cccnc5)n4)c3)c(=O)c2c1.

What is the InChIKey of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?

The InChIKey is HAGZBVXPBXKDFY-CSKARUKUSA-N. The full InChI is InChI=1S/C27H19N3O3S/c1-17-7-9-24-22(12-17)26(32)20(15-33-24)8-10-25(31)29-21-6-2-4-18(13-21)23-16-34-27(30-23)19-5-3-11-28-14-19/h2-16H,1H3,(H,29,31)/b10-8+.

What are the key properties of (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide?

(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide has a molecular weight of 465.53 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 108748605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).