3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one

C19H14ClN3OS2 — CID 4880464

About 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one

3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one (PubChem CID 4880464) has the molecular formula C19H14ClN3OS2 and a molecular weight of 399.93 g/mol. Its IUPAC name is 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one
• PubChem CID: 4880464
• Molecular Formula: C19H14ClN3OS2
• Molecular Weight: 399.93 g/mol
• Exact Mass: 399.03
• IUPAC Name: 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one
• SMILES: [H]/N=C1\SC(c2ccccc2)C(=O)N1c1ncc(Cc2ccccc2Cl)s1
• InChI: InChI=1S/C19H14ClN3OS2/c20-15-9-5-4-8-13(15)10-14-11-22-19(25-14)23-17(24)16(26-18(23)21)12-6-2-1-3-7-12/h1-9,11,16,21H,10H2/b21-18-
• InChIKey: LBLOJANXTVKNIY-UZYVYHOESA-N
• XLogP: 5.14
• TPSA: 57.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.93
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one?

The IUPAC name of 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one (CID 4880464) is 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one is [H]/N=C1\SC(c2ccccc2)C(=O)N1c1ncc(Cc2ccccc2Cl)s1.

What is the InChIKey of 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one?

The InChIKey is LBLOJANXTVKNIY-UZYVYHOESA-N. The full InChI is InChI=1S/C19H14ClN3OS2/c20-15-9-5-4-8-13(15)10-14-11-22-19(25-14)23-17(24)16(26-18(23)21)12-6-2-1-3-7-12/h1-9,11,16,21H,10H2/b21-18-.

What are the key properties of 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one?

3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one has a molecular weight of 399.93 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-imino-5-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 4880464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).