2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile

C25H14N2O2S — CID 3592854

About 2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile

2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile (PubChem CID 3592854) has the molecular formula C25H14N2O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile
• PubChem CID: 3592854
• Molecular Formula: C25H14N2O2S
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.08
• IUPAC Name: 2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile
• SMILES: N#CC(=Cc1ccccc1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1
• InChI: InChI=1S/C25H14N2O2S/c26-14-18(12-16-6-2-1-3-7-16)24-27-22(15-30-24)21-13-20-19-9-5-4-8-17(19)10-11-23(20)29-25(21)28/h1-13,15H
• InChIKey: DZWQIKKIPWHTMK-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 66.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile?

The IUPAC name of 2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile (CID 3592854) is 2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile.

What is the SMILES notation for 2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile?

The canonical SMILES for 2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile is N#CC(=Cc1ccccc1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1.

What is the InChIKey of 2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile?

The InChIKey is DZWQIKKIPWHTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2O2S/c26-14-18(12-16-6-2-1-3-7-16)24-27-22(15-30-24)21-13-20-19-9-5-4-8-17(19)10-11-23(20)29-25(21)28/h1-13,15H.

What are the key properties of 2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile?

2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile has a molecular weight of 406.47 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 3592854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).