1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone

C23H19BrN4OS — CID 135729047

About 1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone

1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone (PubChem CID 135729047) has the molecular formula C23H19BrN4OS and a molecular weight of 479.40 g/mol. Its IUPAC name is 1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone
• PubChem CID: 135729047
• Molecular Formula: C23H19BrN4OS
• Molecular Weight: 479.40 g/mol
• Exact Mass: 478.05
• IUPAC Name: 1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone
• SMILES: CC(=O)c1cc(/C=N/N=c2\scc(-c3ccc(Br)cc3)n2-c2ccccc2)[nH]c1C
• InChI: InChI=1S/C23H19BrN4OS/c1-15-21(16(2)29)12-19(26-15)13-25-27-23-28(20-6-4-3-5-7-20)22(14-30-23)17-8-10-18(24)11-9-17/h3-14,26H,1-2H3/b25-13+,27-23-
• InChIKey: SRUKEJSOOJLKST-AIEGTVMNSA-N
• XLogP: 5.74
• TPSA: 62.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.40
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone?

The IUPAC name of 1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone (CID 135729047) is 1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone.

What is the SMILES notation for 1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone?

The canonical SMILES for 1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1cc(/C=N/N=c2\scc(-c3ccc(Br)cc3)n2-c2ccccc2)[nH]c1C.

What is the InChIKey of 1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone?

The InChIKey is SRUKEJSOOJLKST-AIEGTVMNSA-N. The full InChI is InChI=1S/C23H19BrN4OS/c1-15-21(16(2)29)12-19(26-15)13-25-27-23-28(20-6-4-3-5-7-20)22(14-30-23)17-8-10-18(24)11-9-17/h3-14,26H,1-2H3/b25-13+,27-23-.

What are the key properties of 1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone?

1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 479.40 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(E)-[(Z)-[4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 135729047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).