2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile

C27H16N2O3S — CID 3120938

About 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile

2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile (PubChem CID 3120938) has the molecular formula C27H16N2O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
• PubChem CID: 3120938
• Molecular Formula: C27H16N2O3S
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.09
• IUPAC Name: 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
• SMILES: N#CC(=Cc1cccc(Oc2ccccc2)c1)c1nc(-c2cc3ccccc3oc2=O)cs1
• InChI: InChI=1S/C27H16N2O3S/c28-16-20(13-18-7-6-11-22(14-18)31-21-9-2-1-3-10-21)26-29-24(17-33-26)23-15-19-8-4-5-12-25(19)32-27(23)30/h1-15,17H
• InChIKey: JKEVWUXYOADCIS-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 76.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile?

The IUPAC name of 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile (CID 3120938) is 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile?

The canonical SMILES for 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile is N#CC(=Cc1cccc(Oc2ccccc2)c1)c1nc(-c2cc3ccccc3oc2=O)cs1.

What is the InChIKey of 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile?

The InChIKey is JKEVWUXYOADCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O3S/c28-16-20(13-18-7-6-11-22(14-18)31-21-9-2-1-3-10-21)26-29-24(17-33-26)23-15-19-8-4-5-12-25(19)32-27(23)30/h1-15,17H.

What are the key properties of 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile?

2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile has a molecular weight of 448.50 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3120938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).