methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate

C19H15ClN2O4S — CID 6076200

About methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate

methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate (PubChem CID 6076200) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
• PubChem CID: 6076200
• Molecular Formula: C19H15ClN2O4S
• Molecular Weight: 402.86 g/mol
• Exact Mass: 402.04
• IUPAC Name: methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate
• SMILES: COC(=O)c1ccc(NCN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)cc1
• InChI: InChI=1S/C19H15ClN2O4S/c1-26-18(24)13-4-8-15(9-5-13)21-11-22-17(23)16(27-19(22)25)10-12-2-6-14(20)7-3-12/h2-10,21H,11H2,1H3/b16-10-
• InChIKey: RBVZQWPUMLFYNV-YBEGLDIGSA-N
• XLogP: 4.23
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.86
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate?

The IUPAC name of methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate (CID 6076200) is methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate.

What is the SMILES notation for methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate?

The canonical SMILES for methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate is COC(=O)c1ccc(NCN2C(=O)S/C(=C\c3ccc(Cl)cc3)C2=O)cc1.

What is the InChIKey of methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate?

The InChIKey is RBVZQWPUMLFYNV-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-26-18(24)13-4-8-15(9-5-13)21-11-22-17(23)16(27-19(22)25)10-12-2-6-14(20)7-3-12/h2-10,21H,11H2,1H3/b16-10-.

What are the key properties of methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate?

methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate has a molecular weight of 402.86 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methylamino]benzoate is sourced from PubChem (CID 6076200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).