2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide

C24H25ClF3N3O3S — CID 3528323

IUPAC2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCCCN1C(=O)C(CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H25ClF3N3O3S/c1-3-5-12-31-22(33)20(14-21(32)29-15-6-9-17(10-7-15)34-4-2)35-23(31)30-16-8-11-19(25)18(13-16)24(26,27)28/h6-11,13,20H,3-5,12,14H2,1-2H3,(H,29,32)/b30-23-
InChIKeyYYRBPNFBLQVNDP-WMMMYUQOSA-N
MW528.00 g/mol
LogP6.52
Rot. Bonds9

About 2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide

2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 3528323) has the molecular formula C24H25ClF3N3O3S and a molecular weight of 528.00 g/mol. Its IUPAC name is 2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID3528323
Molecular FormulaC24H25ClF3N3O3S
Molecular Weight528.00 g/mol
Exact Mass527.13
IUPAC Name2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCCCN1C(=O)C(CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H25ClF3N3O3S/c1-3-5-12-31-22(33)20(14-21(32)29-15-6-9-17(10-7-15)34-4-2)35-23(31)30-16-8-11-19(25)18(13-16)24(26,27)28/h6-11,13,20H,3-5,12,14H2,1-2H3,(H,29,32)/b30-23-
InChIKeyYYRBPNFBLQVNDP-WMMMYUQOSA-N
XLogP6.52
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.00
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide (CID 3528323) is 2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide is CCCCN1C(=O)C(CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is YYRBPNFBLQVNDP-WMMMYUQOSA-N. The full InChI is InChI=1S/C24H25ClF3N3O3S/c1-3-5-12-31-22(33)20(14-21(32)29-15-6-9-17(10-7-15)34-4-2)35-23(31)30-16-8-11-19(25)18(13-16)24(26,27)28/h6-11,13,20H,3-5,12,14H2,1-2H3,(H,29,32)/b30-23-.
What are the key properties of 2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide?
2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 528.00 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-2-[4-chloro-3-(trifluoromethyl)phenyl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 3528323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).