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

C13H17ClN2O3S — CID 71456139

IUPAC(3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCc1c(Cl)cccc1CNC(=O)[C@@H]1CCS(=O)(=O)N1C
InChIInChI=1S/C13H17ClN2O3S/c1-9-10(4-3-5-11(9)14)8-15-13(17)12-6-7-20(18,19)16(12)2/h3-5,12H,6-8H2,1-2H3,(H,15,17)/t12-/m0/s1
InChIKeyROBIIPMKSTWZGB-LBPRGKRZSA-N
MW316.81 g/mol
LogP1.30
Rot. Bonds3

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

(3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 71456139) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
PubChem CID71456139
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name(3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCc1c(Cl)cccc1CNC(=O)[C@@H]1CCS(=O)(=O)N1C
InChIInChI=1S/C13H17ClN2O3S/c1-9-10(4-3-5-11(9)14)8-15-13(17)12-6-7-20(18,19)16(12)2/h3-5,12H,6-8H2,1-2H3,(H,15,17)/t12-/m0/s1
InChIKeyROBIIPMKSTWZGB-LBPRGKRZSA-N
XLogP1.30
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 71456139) is (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is Cc1c(Cl)cccc1CNC(=O)[C@@H]1CCS(=O)(=O)N1C.
What is the InChIKey of (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The InChIKey is ROBIIPMKSTWZGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-9-10(4-3-5-11(9)14)8-15-13(17)12-6-7-20(18,19)16(12)2/h3-5,12H,6-8H2,1-2H3,(H,15,17)/t12-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
(3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 316.81 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 71456139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).