methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C24H19ClN2O4S — CID 137121233

About methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 137121233) has the molecular formula C24H19ClN2O4S and a molecular weight of 466.95 g/mol. Its IUPAC name is methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 137121233
• Molecular Formula: C24H19ClN2O4S
• Molecular Weight: 466.95 g/mol
• Exact Mass: 466.08
• IUPAC Name: methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N/c4ccc(C)cc4C)NC3=O)o2)cc1Cl
• InChI: InChI=1S/C24H19ClN2O4S/c1-13-4-8-19(14(2)10-13)26-24-27-22(28)21(32-24)12-16-6-9-20(31-16)15-5-7-17(18(25)11-15)23(29)30-3/h4-12H,1-3H3,(H,26,27,28)/b21-12-
• InChIKey: ZVNNHBUHMBSWQC-MTJSOVHGSA-N
• XLogP: 5.90
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.95
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 137121233) is methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(/C=C3\S/C(=N/c4ccc(C)cc4C)NC3=O)o2)cc1Cl.

What is the InChIKey of methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is ZVNNHBUHMBSWQC-MTJSOVHGSA-N. The full InChI is InChI=1S/C24H19ClN2O4S/c1-13-4-8-19(14(2)10-13)26-24-27-22(28)21(32-24)12-16-6-9-20(31-16)15-5-7-17(18(25)11-15)23(29)30-3/h4-12H,1-3H3,(H,26,27,28)/b21-12-.

What are the key properties of methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 466.95 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-4-[5-[(Z)-[2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 137121233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).