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

C25H14N2O3S — CID 3655984

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

3-(4-hydroxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3655984) has the molecular formula C25H14N2O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(4-hydroxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3655984
• Molecular Formula: C25H14N2O3S
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.07
• IUPAC Name: 3-(4-hydroxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(O)cc1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1
• InChI: InChI=1S/C25H14N2O3S/c26-13-17(11-15-5-8-18(28)9-6-15)24-27-22(14-31-24)21-12-20-19-4-2-1-3-16(19)7-10-23(20)30-25(21)29/h1-12,14,28H
• InChIKey: JCSHAIRJVHDHTL-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3-(4-hydroxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3655984) is 3-(4-hydroxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-(4-hydroxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(O)cc1)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1.

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

The InChIKey is JCSHAIRJVHDHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2O3S/c26-13-17(11-15-5-8-18(28)9-6-15)24-27-22(14-31-24)21-12-20-19-4-2-1-3-16(19)7-10-23(20)30-25(21)29/h1-12,14,28H.

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

3-(4-hydroxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 422.47 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-hydroxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3655984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).