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

C14H19ClN2O3S — CID 71461568

IUPAC(3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCCN1[C@H](C(=O)NCc2cccc(Cl)c2C)CCS1(=O)=O
InChIInChI=1S/C14H19ClN2O3S/c1-3-17-13(7-8-21(17,19)20)14(18)16-9-11-5-4-6-12(15)10(11)2/h4-6,13H,3,7-9H2,1-2H3,(H,16,18)/t13-/m0/s1
InChIKeyXXEIBYAFAOPDHO-ZDUSSCGKSA-N
MW330.84 g/mol
LogP1.69
Rot. Bonds4

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

(3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 71461568) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
PubChem CID71461568
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name(3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCCN1[C@H](C(=O)NCc2cccc(Cl)c2C)CCS1(=O)=O
InChIInChI=1S/C14H19ClN2O3S/c1-3-17-13(7-8-21(17,19)20)14(18)16-9-11-5-4-6-12(15)10(11)2/h4-6,13H,3,7-9H2,1-2H3,(H,16,18)/t13-/m0/s1
InChIKeyXXEIBYAFAOPDHO-ZDUSSCGKSA-N
XLogP1.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.69
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-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 71461568) is (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is CCN1[C@H](C(=O)NCc2cccc(Cl)c2C)CCS1(=O)=O.
What is the InChIKey of (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The InChIKey is XXEIBYAFAOPDHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-3-17-13(7-8-21(17,19)20)14(18)16-9-11-5-4-6-12(15)10(11)2/h4-6,13H,3,7-9H2,1-2H3,(H,16,18)/t13-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
(3S)-N-[(3-chloro-2-methylphenyl)methyl]-2-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 330.84 g/mol, XLogP of 1.69, 4 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-ethyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 71461568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).