(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile

C30H19Cl2N7S2 — CID 101271304

About (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile

(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile (PubChem CID 101271304) has the molecular formula C30H19Cl2N7S2 and a molecular weight of 612.57 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile
• PubChem CID: 101271304
• Molecular Formula: C30H19Cl2N7S2
• Molecular Weight: 612.57 g/mol
• Exact Mass: 611.05
• IUPAC Name: (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile
• SMILES: N#C/C(=C1/SC(=N/Nc2ccc(Cl)cc2)/C(=N/Nc2ccc(Cl)cc2)N1c1ccccc1)c1nc2ccccc2s1
• InChI: InChI=1S/C30H19Cl2N7S2/c31-19-10-14-21(15-11-19)35-37-27-29(38-36-22-16-12-20(32)13-17-22)41-30(39(27)23-6-2-1-3-7-23)24(18-33)28-34-25-8-4-5-9-26(25)40-28/h1-17,35-36H/b30-24-,37-27-,38-29+
• InChIKey: CEIMAMQNLIZZSM-FGFYNSIDSA-N
• XLogP: 8.90
• TPSA: 88.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.57
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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 (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile?

The IUPAC name of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile (CID 101271304) is (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile.

What is the SMILES notation for (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile?

The canonical SMILES for (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile is N#C/C(=C1/SC(=N/Nc2ccc(Cl)cc2)/C(=N/Nc2ccc(Cl)cc2)N1c1ccccc1)c1nc2ccccc2s1.

What is the InChIKey of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile?

The InChIKey is CEIMAMQNLIZZSM-FGFYNSIDSA-N. The full InChI is InChI=1S/C30H19Cl2N7S2/c31-19-10-14-21(15-11-19)35-37-27-29(38-36-22-16-12-20(32)13-17-22)41-30(39(27)23-6-2-1-3-7-23)24(18-33)28-34-25-8-4-5-9-26(25)40-28/h1-17,35-36H/b30-24-,37-27-,38-29+.

What are the key properties of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile?

(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile has a molecular weight of 612.57 g/mol, XLogP of 8.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(4Z,5E)-4,5-bis[(4-chlorophenyl)hydrazinylidene]-3-phenyl-1,3-thiazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 101271304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).