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

C18H9Cl2N3O2S — CID 5335424

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

(E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile (PubChem CID 5335424) has the molecular formula C18H9Cl2N3O2S and a molecular weight of 402.26 g/mol. Its IUPAC name is (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile
• PubChem CID: 5335424
• Molecular Formula: C18H9Cl2N3O2S
• Molecular Weight: 402.26 g/mol
• Exact Mass: 400.98
• IUPAC Name: (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(-c2ccc(Cl)cc2Cl)cs1
• InChI: InChI=1S/C18H9Cl2N3O2S/c19-13-5-6-14(15(20)8-13)16-10-26-18(22-16)12(9-21)7-11-3-1-2-4-17(11)23(24)25/h1-8,10H/b12-7+
• InChIKey: FQBYCGKUTDXJOJ-KPKJPENVSA-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 (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile (CID 5335424) is (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(-c2ccc(Cl)cc2Cl)cs1.

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

The InChIKey is FQBYCGKUTDXJOJ-KPKJPENVSA-N. The full InChI is InChI=1S/C18H9Cl2N3O2S/c19-13-5-6-14(15(20)8-13)16-10-26-18(22-16)12(9-21)7-11-3-1-2-4-17(11)23(24)25/h1-8,10H/b12-7+.

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

(E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-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 (E)-2-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 5335424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).