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

C21H12ClN3O2S — CID 1352017

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

3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 1352017) has the molecular formula C21H12ClN3O2S and a molecular weight of 405.87 g/mol. Its IUPAC name is 3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 1352017
• Molecular Formula: C21H12ClN3O2S
• Molecular Weight: 405.87 g/mol
• Exact Mass: 405.03
• IUPAC Name: 3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=CNc1ccc(Cl)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1
• InChI: InChI=1S/C21H12ClN3O2S/c22-15-5-7-16(8-6-15)24-11-14(10-23)20-25-18(12-28-20)17-9-13-3-1-2-4-19(13)27-21(17)26/h1-9,11-12,24H
• InChIKey: BKCZMVVCASOCNX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.87
LogP ≤ 5	5.55
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'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 1352017) is 3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

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

The canonical SMILES for 3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#CC(=CNc1ccc(Cl)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1.

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

The InChIKey is BKCZMVVCASOCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O2S/c22-15-5-7-16(8-6-15)24-11-14(10-23)20-25-18(12-28-20)17-9-13-3-1-2-4-19(13)27-21(17)26/h1-9,11-12,24H.

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

3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 405.87 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 1352017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).