4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide

C19H15Br2FN3OS- — CID 21203055

About 4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide

4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide (PubChem CID 21203055) has the molecular formula C19H15Br2FN3OS- and a molecular weight of 512.22 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide.

Molecular Properties

• Compound Name: 4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide
• PubChem CID: 21203055
• Molecular Formula: C19H15Br2FN3OS-
• Molecular Weight: 512.22 g/mol
• Exact Mass: 509.93
• IUPAC Name: 4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide
• SMILES: C=CCn1c(-c2ccc(F)cc2)cs/c1=N\NC(=O)c1ccc(Br)cc1.[Br-]
• InChI: InChI=1S/C19H15BrFN3OS.BrH/c1-2-11-24-17(13-5-9-16(21)10-6-13)12-26-19(24)23-22-18(25)14-3-7-15(20)8-4-14;/h2-10,12H,1,11H2,(H,22,25);1H/p-1/b23-19-
• InChIKey: RUDVPYINOPDJBJ-PDEWKSAASA-M
• XLogP: 1.55
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.22
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', '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 4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide?

The IUPAC name of 4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide (CID 21203055) is 4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide.

What is the SMILES notation for 4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide?

The canonical SMILES for 4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide is C=CCn1c(-c2ccc(F)cc2)cs/c1=N\NC(=O)c1ccc(Br)cc1.[Br-].

What is the InChIKey of 4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide?

The InChIKey is RUDVPYINOPDJBJ-PDEWKSAASA-M. The full InChI is InChI=1S/C19H15BrFN3OS.BrH/c1-2-11-24-17(13-5-9-16(21)10-6-13)12-26-19(24)23-22-18(25)14-3-7-15(20)8-4-14;/h2-10,12H,1,11H2,(H,22,25);1H/p-1/b23-19-;.

What are the key properties of 4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide?

4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide has a molecular weight of 512.22 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(Z)-[4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-ylidene]amino]benzamide bromide is sourced from PubChem (CID 21203055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).