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

C12H13ClF2N2O3S — CID 71459858

IUPAC(3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCN1[C@H](C(=O)NCc2ccc(F)c(F)c2Cl)CCS1(=O)=O
InChIInChI=1S/C12H13ClF2N2O3S/c1-17-9(4-5-21(17,19)20)12(18)16-6-7-2-3-8(14)11(15)10(7)13/h2-3,9H,4-6H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyALNSHEGTDCCFTM-VIFPVBQESA-N
MW338.76 g/mol
LogP1.27
Rot. Bonds3

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

(3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 71459858) has the molecular formula C12H13ClF2N2O3S and a molecular weight of 338.76 g/mol. Its IUPAC name is (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
PubChem CID71459858
Molecular FormulaC12H13ClF2N2O3S
Molecular Weight338.76 g/mol
Exact Mass338.03
IUPAC Name(3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCN1[C@H](C(=O)NCc2ccc(F)c(F)c2Cl)CCS1(=O)=O
InChIInChI=1S/C12H13ClF2N2O3S/c1-17-9(4-5-21(17,19)20)12(18)16-6-7-2-3-8(14)11(15)10(7)13/h2-3,9H,4-6H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyALNSHEGTDCCFTM-VIFPVBQESA-N
XLogP1.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 71459858) is (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is CN1[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-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The InChIKey is ALNSHEGTDCCFTM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13ClF2N2O3S/c1-17-9(4-5-21(17,19)20)12(18)16-6-7-2-3-8(14)11(15)10(7)13/h2-3,9H,4-6H2,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of (3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
(3S)-N-[(2-chloro-3,4-difluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 338.76 g/mol, XLogP of 1.27, 3 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-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 71459858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).