methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C30H28F3N3O6S — CID 5139977

About methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 5139977) has the molecular formula C30H28F3N3O6S and a molecular weight of 615.63 g/mol. Its IUPAC name is methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
• PubChem CID: 5139977
• Molecular Formula: C30H28F3N3O6S
• Molecular Weight: 615.63 g/mol
• Exact Mass: 615.17
• IUPAC Name: methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C30H28F3N3O6S/c1-40-23-12-7-18(15-24(23)41-2)13-14-36-27(38)25(17-26(37)34-21-10-8-19(9-11-21)28(39)42-3)43-29(36)35-22-6-4-5-20(16-22)30(31,32)33/h4-12,15-16,25H,13-14,17H2,1-3H3,(H,34,37)/b35-29-
• InChIKey: MEPOJPSUWVYYOU-MJPNWULPSA-N
• XLogP: 5.71
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 5139977) is methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1.

What is the InChIKey of methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?

The InChIKey is MEPOJPSUWVYYOU-MJPNWULPSA-N. The full InChI is InChI=1S/C30H28F3N3O6S/c1-40-23-12-7-18(15-24(23)41-2)13-14-36-27(38)25(17-26(37)34-21-10-8-19(9-11-21)28(39)42-3)43-29(36)35-22-6-4-5-20(16-22)30(31,32)33/h4-12,15-16,25H,13-14,17H2,1-3H3,(H,34,37)/b35-29-.

What are the key properties of methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?

methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 615.63 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 5139977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).