propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C30H25Cl3N2O7S — CID 126170353

About propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126170353) has the molecular formula C30H25Cl3N2O7S and a molecular weight of 663.96 g/mol. Its IUPAC name is propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126170353
• Molecular Formula: C30H25Cl3N2O7S
• Molecular Weight: 663.96 g/mol
• Exact Mass: 662.04
• IUPAC Name: propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C30H25Cl3N2O7S/c1-3-10-41-29(38)21-14-20(7-8-22(21)32)34-27(36)15-35-28(37)26(43-30(35)39)12-17-4-9-24(25(11-17)40-2)42-16-18-5-6-19(31)13-23(18)33/h4-9,11-14H,3,10,15-16H2,1-2H3,(H,34,36)/b26-12+
• InChIKey: CDOWZPCYQRXSTM-RPPGKUMJSA-N
• XLogP: 7.48
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.96
LogP ≤ 5	7.48
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 propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126170353) is propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(OC)c3)C2=O)ccc1Cl.

What is the InChIKey of propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is CDOWZPCYQRXSTM-RPPGKUMJSA-N. The full InChI is InChI=1S/C30H25Cl3N2O7S/c1-3-10-41-29(38)21-14-20(7-8-22(21)32)34-27(36)15-35-28(37)26(43-30(35)39)12-17-4-9-24(25(11-17)40-2)42-16-18-5-6-19(31)13-23(18)33/h4-9,11-14H,3,10,15-16H2,1-2H3,(H,34,36)/b26-12+.

What are the key properties of propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 663.96 g/mol, XLogP of 7.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-chloro-5-[[2-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126170353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).