2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate

C21H19Cl2F3N2O3S — CID 3102882

IUPAC2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCCC(COC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)CSC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2F3N2O3S/c1-2-15(10-31-20(30)27-14-5-3-4-12(8-14)21(24,25)26)28-18(29)11-32-19(28)16-7-6-13(22)9-17(16)23/h3-9,15,19H,2,10-11H2,1H3,(H,27,30)
InChIKeyJZZFOKOVVGBYED-UHFFFAOYSA-N
MW507.36 g/mol
LogP6.61
Rot. Bonds6

About 2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate

2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate (PubChem CID 3102882) has the molecular formula C21H19Cl2F3N2O3S and a molecular weight of 507.36 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate
PubChem CID3102882
Molecular FormulaC21H19Cl2F3N2O3S
Molecular Weight507.36 g/mol
Exact Mass506.04
IUPAC Name2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate
SMILESCCC(COC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)CSC1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H19Cl2F3N2O3S/c1-2-15(10-31-20(30)27-14-5-3-4-12(8-14)21(24,25)26)28-18(29)11-32-19(28)16-7-6-13(22)9-17(16)23/h3-9,15,19H,2,10-11H2,1H3,(H,27,30)
InChIKeyJZZFOKOVVGBYED-UHFFFAOYSA-N
XLogP6.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.36
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 171982766
(2,4-dichlorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 4162168
[2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 4062611
2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 39871511
acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2980594
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
3-(2,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 100605483
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 94848227
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
2-[(4-chlorophenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 108998161
2-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2666418
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate (CID 3102882) is 2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate is CCC(COC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)CSC1c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is JZZFOKOVVGBYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N2O3S/c1-2-15(10-31-20(30)27-14-5-3-4-12(8-14)21(24,25)26)28-18(29)11-32-19(28)16-7-6-13(22)9-17(16)23/h3-9,15,19H,2,10-11H2,1H3,(H,27,30).
What are the key properties of 2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate?
2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 507.36 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]butyl N-[3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 3102882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).