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

C27H18N2O3S — CID 5332083

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

(Z)-3-(4-ethoxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 5332083) has the molecular formula C27H18N2O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is (Z)-3-(4-ethoxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(4-ethoxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 5332083
• Molecular Formula: C27H18N2O3S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.10
• IUPAC Name: (Z)-3-(4-ethoxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: CCOc1ccc(/C=C(/C#N)c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1
• InChI: InChI=1S/C27H18N2O3S/c1-2-31-20-10-7-17(8-11-20)13-19(15-28)26-29-24(16-33-26)23-14-22-21-6-4-3-5-18(21)9-12-25(22)32-27(23)30/h3-14,16H,2H2,1H3/b19-13-
• InChIKey: NNYMQAGFEKHYGT-UYRXBGFRSA-N
• XLogP: 6.53
• 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	450.52
LogP ≤ 5	6.53
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-3-(4-ethoxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 5332083) is (Z)-3-(4-ethoxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-(4-ethoxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is CCOc1ccc(/C=C(/C#N)c2nc(-c3cc4c(ccc5ccccc54)oc3=O)cs2)cc1.

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

The InChIKey is NNYMQAGFEKHYGT-UYRXBGFRSA-N. The full InChI is InChI=1S/C27H18N2O3S/c1-2-31-20-10-7-17(8-11-20)13-19(15-28)26-29-24(16-33-26)23-14-22-21-6-4-3-5-18(21)9-12-25(22)32-27(23)30/h3-14,16H,2H2,1H3/b19-13-.

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

(Z)-3-(4-ethoxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 450.52 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(4-ethoxyphenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5332083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).