(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine

C19H16ClN3S2 — CID 90675460

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

(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine (PubChem CID 90675460) has the molecular formula C19H16ClN3S2 and a molecular weight of 385.95 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine
• PubChem CID: 90675460
• Molecular Formula: C19H16ClN3S2
• Molecular Weight: 385.95 g/mol
• Exact Mass: 385.05
• IUPAC Name: (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine
• SMILES: C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\c1cccs1
• InChI: InChI=1S/C19H16ClN3S2/c1-2-12-23-18(15-7-9-16(20)10-8-15)14-25-19(23)22-21-11-3-5-17-6-4-13-24-17/h2-11,13-14H,1,12H2/b5-3+,21-11+,22-19-
• InChIKey: CVMVJJBASBJYMP-ALZOZDESSA-N
• XLogP: 5.72
• TPSA: 29.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.95
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine (CID 90675460) is (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine.

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

The canonical SMILES for (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine is C=CCn1c(-c2ccc(Cl)cc2)cs/c1=N\N=C\C=C\c1cccs1.

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

The InChIKey is CVMVJJBASBJYMP-ALZOZDESSA-N. The full InChI is InChI=1S/C19H16ClN3S2/c1-2-12-23-18(15-7-9-16(20)10-8-15)14-25-19(23)22-21-11-3-5-17-6-4-13-24-17/h2-11,13-14H,1,12H2/b5-3+,21-11+,22-19-.

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

(E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine has a molecular weight of 385.95 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(4-chlorophenyl)-3-prop-2-enyl-N-[(E)-[(E)-3-thiophen-2-ylprop-2-enylidene]amino]-1,3-thiazol-2-imine is sourced from PubChem (CID 90675460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).