(3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide

C13H15ClF2N2O3S — CID 71459863

IUPAC(3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCCN1[C@H](C(=O)NCc2ccc(F)c(F)c2Cl)CCS1(=O)=O
InChIInChI=1S/C13H15ClF2N2O3S/c1-2-18-10(5-6-22(18,20)21)13(19)17-7-8-3-4-9(15)12(16)11(8)14/h3-4,10H,2,5-7H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeyKWVFJONDYGDGCO-JTQLQIEISA-N
MW352.79 g/mol
LogP1.66
Rot. Bonds4

About (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide

(3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 71459863) has the molecular formula C13H15ClF2N2O3S and a molecular weight of 352.79 g/mol. Its IUPAC name is (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
PubChem CID71459863
Molecular FormulaC13H15ClF2N2O3S
Molecular Weight352.79 g/mol
Exact Mass352.05
IUPAC Name(3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCCN1[C@H](C(=O)NCc2ccc(F)c(F)c2Cl)CCS1(=O)=O
InChIInChI=1S/C13H15ClF2N2O3S/c1-2-18-10(5-6-22(18,20)21)13(19)17-7-8-3-4-9(15)12(16)11(8)14/h3-4,10H,2,5-7H2,1H3,(H,17,19)/t10-/m0/s1
InChIKeyKWVFJONDYGDGCO-JTQLQIEISA-N
XLogP1.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.79
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 71459843
(2S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67462741
1,1-dioxo-2-propan-2-yl-N-[(2,3,4-trifluorophenyl)methyl]-1,2-thiazolidine-3-carboxamide
CID 42641366
(4S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-2-oxoimidazolidine-4-carboxamide
CID 71452624
N-[(2-chlorophenyl)methyl]-2-(2-methylpropyl)-1,1-dioxo-1,2-thiazolidine-3-carboxamide
CID 42641248
N-[(2-chloro-3,4-difluorophenyl)methyl]-3-methyl-1-(6-methyl-3-pyridinyl)-2-oxoimidazolidine-4-carboxamide
CID 25095700
N-[(4-chloro-2-methylphenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 42642598
(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
CID 131911519
N-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-6-oxopiperidine-2-carboxamide
CID 146133050
N-[(4-chlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 42642595
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 84925742
N-[(2,4-dichlorophenyl)methyl]-1-ethyl-4,4-dimethyl-5-oxopyrrolidine-2-carboxamide
CID 42641128

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 71459863) is (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is CCN1[C@H](C(=O)NCc2ccc(F)c(F)c2Cl)CCS1(=O)=O.
What is the InChIKey of (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The InChIKey is KWVFJONDYGDGCO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15ClF2N2O3S/c1-2-18-10(5-6-22(18,20)21)13(19)17-7-8-3-4-9(15)12(16)11(8)14/h3-4,10H,2,5-7H2,1H3,(H,17,19)/t10-/m0/s1.
What are the key properties of (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
(3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 352.79 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 71459863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).