butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

C30H25BrClFN2O6S — CID 126165736

About butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate

butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (PubChem CID 126165736) has the molecular formula C30H25BrClFN2O6S and a molecular weight of 675.96 g/mol. Its IUPAC name is butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

Molecular Properties

• Compound Name: butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• PubChem CID: 126165736
• Molecular Formula: C30H25BrClFN2O6S
• Molecular Weight: 675.96 g/mol
• Exact Mass: 674.03
• IUPAC Name: butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
• SMILES: CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)c(Br)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C30H25BrClFN2O6S/c1-2-3-12-40-29(38)22-15-21(9-10-24(22)32)34-27(36)16-35-28(37)26(42-30(35)39)14-19-6-11-25(23(31)13-19)41-17-18-4-7-20(33)8-5-18/h4-11,13-15H,2-3,12,16-17H2,1H3,(H,34,36)/b26-14-
• InChIKey: ZYCBDLIKEJEOSU-WGARJPEWSA-N
• XLogP: 7.45
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.96
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The IUPAC name of butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate (CID 126165736) is butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate.

What is the SMILES notation for butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The canonical SMILES for butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(F)cc4)c(Br)c3)C2=O)ccc1Cl.

What is the InChIKey of butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

The InChIKey is ZYCBDLIKEJEOSU-WGARJPEWSA-N. The full InChI is InChI=1S/C30H25BrClFN2O6S/c1-2-3-12-40-29(38)22-15-21(9-10-24(22)32)34-27(36)16-35-28(37)26(42-30(35)39)14-19-6-11-25(23(31)13-19)41-17-18-4-7-20(33)8-5-18/h4-11,13-15H,2-3,12,16-17H2,1H3,(H,34,36)/b26-14-.

What are the key properties of butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate?

butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate has a molecular weight of 675.96 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 5-[[2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 126165736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).