methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C25H19ClN2O6S2 — CID 126159273

About methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126159273) has the molecular formula C25H19ClN2O6S2 and a molecular weight of 543.02 g/mol. Its IUPAC name is methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126159273
• Molecular Formula: C25H19ClN2O6S2
• Molecular Weight: 543.02 g/mol
• Exact Mass: 542.04
• IUPAC Name: methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(C)cc4)o3)C2=O)ccc1Cl
• InChI: InChI=1S/C25H19ClN2O6S2/c1-14-3-7-17(8-4-14)35-22-10-6-16(34-22)12-20-23(30)28(25(32)36-20)13-21(29)27-15-5-9-19(26)18(11-15)24(31)33-2/h3-12H,13H2,1-2H3,(H,27,29)/b20-12-
• InChIKey: CHQJMOBGNHQXAU-NDENLUEZSA-N
• XLogP: 5.85
• TPSA: 105.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.02
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126159273) is methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(Sc4ccc(C)cc4)o3)C2=O)ccc1Cl.

What is the InChIKey of methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is CHQJMOBGNHQXAU-NDENLUEZSA-N. The full InChI is InChI=1S/C25H19ClN2O6S2/c1-14-3-7-17(8-4-14)35-22-10-6-16(34-22)12-20-23(30)28(25(32)36-20)13-21(29)27-15-5-9-19(26)18(11-15)24(31)33-2/h3-12H,13H2,1-2H3,(H,27,29)/b20-12-.

What are the key properties of methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 543.02 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-5-[[2-[(5Z)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126159273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).