[2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate

C24H17ClN2O4S — CID 137119019

About [2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate

[2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate (PubChem CID 137119019) has the molecular formula C24H17ClN2O4S and a molecular weight of 464.93 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 137119019
• Molecular Formula: C24H17ClN2O4S
• Molecular Weight: 464.93 g/mol
• Exact Mass: 464.06
• IUPAC Name: [2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(/C=C3\S/C(=N/c4ccccc4)NC3=O)cc2Cl)cc1
• InChI: InChI=1S/C24H17ClN2O4S/c1-30-18-10-8-16(9-11-18)23(29)31-20-12-7-15(13-19(20)25)14-21-22(28)27-24(32-21)26-17-5-3-2-4-6-17/h2-14H,1H3,(H,26,27,28)/b21-14-
• InChIKey: VNOZOSJBGMVTBV-STZFKDTASA-N
• XLogP: 5.46
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.93
LogP ≤ 5	5.46
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate (CID 137119019) is [2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?

The canonical SMILES for [2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=C3\S/C(=N/c4ccccc4)NC3=O)cc2Cl)cc1.

What is the InChIKey of [2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?

The InChIKey is VNOZOSJBGMVTBV-STZFKDTASA-N. The full InChI is InChI=1S/C24H17ClN2O4S/c1-30-18-10-8-16(9-11-18)23(29)31-20-12-7-15(13-19(20)25)14-21-22(28)27-24(32-21)26-17-5-3-2-4-6-17/h2-14H,1H3,(H,26,27,28)/b21-14-.

What are the key properties of [2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate?

[2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate has a molecular weight of 464.93 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 137119019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).