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

C12H14ClFN2O3S — CID 71457937

IUPAC(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCN1[C@H](C(=O)NCc2ccc(F)cc2Cl)CCS1(=O)=O
InChIInChI=1S/C12H14ClFN2O3S/c1-16-11(4-5-20(16,18)19)12(17)15-7-8-2-3-9(14)6-10(8)13/h2-3,6,11H,4-5,7H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyONAPJQQOGCQDEI-NSHDSACASA-N
MW320.77 g/mol
LogP1.13
Rot. Bonds3

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

(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 71457937) has the molecular formula C12H14ClFN2O3S and a molecular weight of 320.77 g/mol. Its IUPAC name is (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
PubChem CID71457937
Molecular FormulaC12H14ClFN2O3S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCN1[C@H](C(=O)NCc2ccc(F)cc2Cl)CCS1(=O)=O
InChIInChI=1S/C12H14ClFN2O3S/c1-16-11(4-5-20(16,18)19)12(17)15-7-8-2-3-9(14)6-10(8)13/h2-3,6,11H,4-5,7H2,1H3,(H,15,17)/t11-/m0/s1
InChIKeyONAPJQQOGCQDEI-NSHDSACASA-N
XLogP1.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 71457937) is (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is CN1[C@H](C(=O)NCc2ccc(F)cc2Cl)CCS1(=O)=O.
What is the InChIKey of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The InChIKey is ONAPJQQOGCQDEI-NSHDSACASA-N. The full InChI is InChI=1S/C12H14ClFN2O3S/c1-16-11(4-5-20(16,18)19)12(17)15-7-8-2-3-9(14)6-10(8)13/h2-3,6,11H,4-5,7H2,1H3,(H,15,17)/t11-/m0/s1.
What are the key properties of (3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 320.77 g/mol, XLogP of 1.13, 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-4-fluorophenyl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 71457937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).