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

C25H26F3N3O4S — CID 5237078

IUPACethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCCCN1C(=O)C(CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O4S/c1-3-5-13-31-22(33)20(36-24(31)30-19-8-6-7-17(14-19)25(26,27)28)15-21(32)29-18-11-9-16(10-12-18)23(34)35-4-2/h6-12,14,20H,3-5,13,15H2,1-2H3,(H,29,32)/b30-24-
InChIKeyLRTMYLRYZRXDPZ-KRUMMXJUSA-N
MW521.56 g/mol
LogP5.64
Rot. Bonds9

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

ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 5237078) has the molecular formula C25H26F3N3O4S and a molecular weight of 521.56 g/mol. Its IUPAC name is ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID5237078
Molecular FormulaC25H26F3N3O4S
Molecular Weight521.56 g/mol
Exact Mass521.16
IUPAC Nameethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCCCN1C(=O)C(CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H26F3N3O4S/c1-3-5-13-31-22(33)20(36-24(31)30-19-8-6-7-17(14-19)25(26,27)28)15-21(32)29-18-11-9-16(10-12-18)23(34)35-4-2/h6-12,14,20H,3-5,13,15H2,1-2H3,(H,29,32)/b30-24-
InChIKeyLRTMYLRYZRXDPZ-KRUMMXJUSA-N
XLogP5.64
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

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
ethyl 4-[[2-[(5R)-2-(3-chlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 41244498
N-(4-fluorophenyl)-2-[2-(3-methylphenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-yl]acetamide
CID 42990807
ethyl 4-[[3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5203774
ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 3409650
N-(3,5-dichlorophenyl)-2-[(5R)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetamide
CID 41242549
2-[(5S)-3-ethyl-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1217933
2-[(5S)-3-butyl-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 7973963
2-[(5R)-3-butyl-2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 7973966
ethyl 4-[[(5R)-5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242631
ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 98307927
ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 98307916

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 5237078) is ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCCCN1C(=O)C(CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is LRTMYLRYZRXDPZ-KRUMMXJUSA-N. The full InChI is InChI=1S/C25H26F3N3O4S/c1-3-5-13-31-22(33)20(36-24(31)30-19-8-6-7-17(14-19)25(26,27)28)15-21(32)29-18-11-9-16(10-12-18)23(34)35-4-2/h6-12,14,20H,3-5,13,15H2,1-2H3,(H,29,32)/b30-24-.
What are the key properties of ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 521.56 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-butyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 5237078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).