2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile

C21H9Cl2N3O4S — CID 4197795

About 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile

2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile (PubChem CID 4197795) has the molecular formula C21H9Cl2N3O4S and a molecular weight of 470.29 g/mol. Its IUPAC name is 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile
• PubChem CID: 4197795
• Molecular Formula: C21H9Cl2N3O4S
• Molecular Weight: 470.29 g/mol
• Exact Mass: 468.97
• IUPAC Name: 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile
• SMILES: N#CC(=Cc1ccccc1[N+](=O)[O-])c1nc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)cs1
• InChI: InChI=1S/C21H9Cl2N3O4S/c22-14-6-12-7-15(21(27)30-19(12)16(23)8-14)17-10-31-20(25-17)13(9-24)5-11-3-1-2-4-18(11)26(28)29/h1-8,10H
• InChIKey: RGIILDDGSCUDOX-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 110.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.29
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile?

The IUPAC name of 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile (CID 4197795) is 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile.

What is the SMILES notation for 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile?

The canonical SMILES for 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1ccccc1[N+](=O)[O-])c1nc(-c2cc3cc(Cl)cc(Cl)c3oc2=O)cs1.

What is the InChIKey of 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile?

The InChIKey is RGIILDDGSCUDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9Cl2N3O4S/c22-14-6-12-7-15(21(27)30-19(12)16(23)8-14)17-10-31-20(25-17)13(9-24)5-11-3-1-2-4-18(11)26(28)29/h1-8,10H.

What are the key properties of 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile?

2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile has a molecular weight of 470.29 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6,8-dichloro-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4197795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).