2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile

C18H9Cl2N3O2S — CID 4255074

About 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile

2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 4255074) has the molecular formula C18H9Cl2N3O2S and a molecular weight of 402.26 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
• PubChem CID: 4255074
• Molecular Formula: C18H9Cl2N3O2S
• Molecular Weight: 402.26 g/mol
• Exact Mass: 400.98
• IUPAC Name: 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile
• SMILES: N#CC(=Cc1cccc([N+](=O)[O-])c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1
• InChI: InChI=1S/C18H9Cl2N3O2S/c19-15-5-4-12(8-16(15)20)17-10-26-18(22-17)13(9-21)6-11-2-1-3-14(7-11)23(24)25/h1-8,10H
• InChIKey: MGPLJHCCOLGCPC-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 79.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.26
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile?

The IUPAC name of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile (CID 4255074) is 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile is N#CC(=Cc1cccc([N+](=O)[O-])c1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1.

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

The InChIKey is MGPLJHCCOLGCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2N3O2S/c19-15-5-4-12(8-16(15)20)17-10-26-18(22-17)13(9-21)6-11-2-1-3-14(7-11)23(24)25/h1-8,10H.

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

2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 402.26 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4255074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).