N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine

C19H15FN4O2S — CID 126059557

About N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine

N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 126059557) has the molecular formula C19H15FN4O2S and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
• PubChem CID: 126059557
• Molecular Formula: C19H15FN4O2S
• Molecular Weight: 382.42 g/mol
• Exact Mass: 382.09
• IUPAC Name: N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
• SMILES: CC(/C=C/c1ccccc1F)=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C19H15FN4O2S/c1-13(9-10-14-5-2-3-8-17(14)20)22-23-19-21-18(12-27-19)15-6-4-7-16(11-15)24(25)26/h2-12H,1H3,(H,21,23)/b10-9+,22-13-
• InChIKey: LJHMEUKJXZLZON-HQHQWOAWSA-N
• XLogP: 5.36
• TPSA: 80.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.42
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine (CID 126059557) is N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine.

What is the SMILES notation for N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?

The canonical SMILES for N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine is CC(/C=C/c1ccccc1F)=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?

The InChIKey is LJHMEUKJXZLZON-HQHQWOAWSA-N. The full InChI is InChI=1S/C19H15FN4O2S/c1-13(9-10-14-5-2-3-8-17(14)20)22-23-19-21-18(12-27-19)15-6-4-7-16(11-15)24(25)26/h2-12H,1H3,(H,21,23)/b10-9+,22-13-.

What are the key properties of N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?

N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine has a molecular weight of 382.42 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(E)-4-(2-fluorophenyl)but-3-en-2-ylidene]amino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 126059557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).