2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

C24H18N2O5S — CID 3833015

About 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile

2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 3833015) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
• PubChem CID: 3833015
• Molecular Formula: C24H18N2O5S
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.09
• IUPAC Name: 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1OC
• InChI: InChI=1S/C24H18N2O5S/c1-28-20-9-14(10-21(29-2)22(20)30-3)8-16(12-25)23-26-18(13-32-23)17-11-15-6-4-5-7-19(15)31-24(17)27/h4-11,13H,1-3H3
• InChIKey: GCKZPHLSLJIKDX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 94.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?

The IUPAC name of 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile (CID 3833015) is 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?

The canonical SMILES for 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1OC.

What is the InChIKey of 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?

The InChIKey is GCKZPHLSLJIKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-28-20-9-14(10-21(29-2)22(20)30-3)8-16(12-25)23-26-18(13-32-23)17-11-15-6-4-5-7-19(15)31-24(17)27/h4-11,13H,1-3H3.

What are the key properties of 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile?

2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 446.48 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3833015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).