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

C19H12Cl2N4O3S — CID 3716146

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

2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile (PubChem CID 3716146) has the molecular formula C19H12Cl2N4O3S and a molecular weight of 447.30 g/mol. Its IUPAC name is 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
• PubChem CID: 3716146
• Molecular Formula: C19H12Cl2N4O3S
• Molecular Weight: 447.30 g/mol
• Exact Mass: 446.00
• IUPAC Name: 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile
• SMILES: COc1ccc(NC=C(C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C19H12Cl2N4O3S/c1-28-13-3-5-16(18(7-13)25(26)27)23-9-12(8-22)19-24-17(10-29-19)11-2-4-14(20)15(21)6-11/h2-7,9-10,23H,1H3
• InChIKey: MCZXGEULICPCDB-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 101.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.30
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-methoxy-2-nitroanilino)prop-2-enenitrile?

The IUPAC name of 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile (CID 3716146) is 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile.

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

The canonical SMILES for 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile is COc1ccc(NC=C(C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)c([N+](=O)[O-])c1.

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

The InChIKey is MCZXGEULICPCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N4O3S/c1-28-13-3-5-16(18(7-13)25(26)27)23-9-12(8-22)19-24-17(10-29-19)11-2-4-14(20)15(21)6-11/h2-7,9-10,23H,1H3.

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

2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile has a molecular weight of 447.30 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxy-2-nitroanilino)prop-2-enenitrile is sourced from PubChem (CID 3716146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).