(E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine

C19H15ClN4O2S2 — CID 90675454

About (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine

(E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 90675454) has the molecular formula C19H15ClN4O2S2 and a molecular weight of 430.94 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine
• PubChem CID: 90675454
• Molecular Formula: C19H15ClN4O2S2
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.03
• IUPAC Name: (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine
• SMILES: C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\c1ccc([N+](=O)[O-])s1
• InChI: InChI=1S/C19H15ClN4O2S2/c1-2-12-23-17(14-5-7-15(20)8-6-14)13-27-19(23)22-21-11-3-4-16-9-10-18(28-16)24(25)26/h2-11,13H,1,12H2/b4-3+,21-11+,22-19-
• InChIKey: KONBZMQXGNWPEN-BZZUSTGBSA-N
• XLogP: 5.63
• TPSA: 72.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine?

The IUPAC name of (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine (CID 90675454) is (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine.

What is the SMILES notation for (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine?

The canonical SMILES for (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine is C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\c1ccc([N+](=O)[O-])s1.

What is the InChIKey of (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine?

The InChIKey is KONBZMQXGNWPEN-BZZUSTGBSA-N. The full InChI is InChI=1S/C19H15ClN4O2S2/c1-2-12-23-17(14-5-7-15(20)8-6-14)13-27-19(23)22-21-11-3-4-16-9-10-18(28-16)24(25)26/h2-11,13H,1,12H2/b4-3+,21-11+,22-19-.

What are the key properties of (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine?

(E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 430.94 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(4-chlorophenyl)-N-[(E)-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enylidene]amino]-3-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 90675454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).