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

C20H12N2O2S2 — CID 6243793

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

(E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 6243793) has the molecular formula C20H12N2O2S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is (E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 6243793
• Molecular Formula: C20H12N2O2S2
• Molecular Weight: 376.46 g/mol
• Exact Mass: 376.03
• IUPAC Name: (E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1ccsc1/C=C(\C#N)c1nc(-c2cc3ccccc3oc2=O)cs1
• InChI: InChI=1S/C20H12N2O2S2/c1-12-6-7-25-18(12)9-14(10-21)19-22-16(11-26-19)15-8-13-4-2-3-5-17(13)24-20(15)23/h2-9,11H,1H3/b14-9+
• InChIKey: QAYSYKZJIHVGAK-NTEUORMPSA-N
• XLogP: 5.35
• TPSA: 66.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.46
LogP ≤ 5	5.35
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 (E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 6243793) is (E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for (E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccsc1/C=C(\C#N)c1nc(-c2cc3ccccc3oc2=O)cs1.

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

The InChIKey is QAYSYKZJIHVGAK-NTEUORMPSA-N. The full InChI is InChI=1S/C20H12N2O2S2/c1-12-6-7-25-18(12)9-14(10-21)19-22-16(11-26-19)15-8-13-4-2-3-5-17(13)24-20(15)23/h2-9,11H,1H3/b14-9+.

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

(E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 376.46 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-methylthiophen-2-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 6243793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).