2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine

C27H23N7OS2 — CID 20626611

About 2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine

2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine (PubChem CID 20626611) has the molecular formula C27H23N7OS2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine
• PubChem CID: 20626611
• Molecular Formula: C27H23N7OS2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.14
• IUPAC Name: 2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine
• SMILES: Cc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N=C(N)N)ccc3N2C)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C27H23N7OS2/c1-16-8-9-18(14-28)12-20(16)32-27-34(15-17-6-4-3-5-7-17)24(35)23(37-27)25-33(2)21-11-10-19(31-26(29)30)13-22(21)36-25/h3-13H,15H2,1-2H3,(H4,29,30,31)/b25-23-,32-27-
• InChIKey: AZOYOISRRXZZLA-GYCUFTEASA-N
• XLogP: 4.95
• TPSA: 124.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine?

The IUPAC name of 2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine (CID 20626611) is 2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine.

What is the SMILES notation for 2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine?

The canonical SMILES for 2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine is Cc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N=C(N)N)ccc3N2C)C(=O)N1Cc1ccccc1.

What is the InChIKey of 2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine?

The InChIKey is AZOYOISRRXZZLA-GYCUFTEASA-N. The full InChI is InChI=1S/C27H23N7OS2/c1-16-8-9-18(14-28)12-20(16)32-27-34(15-17-6-4-3-5-7-17)24(35)23(37-27)25-33(2)21-11-10-19(31-26(29)30)13-22(21)36-25/h3-13H,15H2,1-2H3,(H4,29,30,31)/b25-23-,32-27-.

What are the key properties of 2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine?

2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine has a molecular weight of 525.66 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[3-benzyl-2-(5-cyano-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazol-6-yl]guanidine is sourced from PubChem (CID 20626611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).