6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid

C12H11Cl2NO3S — CID 53276026

IUPAC6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSC(Cc2ccc(Cl)cc2Cl)C(=O)N1
InChIInChI=1S/C12H11Cl2NO3S/c13-7-2-1-6(8(14)4-7)3-10-11(16)15-9(5-19-10)12(17)18/h1-2,4,9-10H,3,5H2,(H,15,16)(H,17,18)
InChIKeyQGKFMAHNKFCGEZ-UHFFFAOYSA-N
MW320.20 g/mol
LogP2.22
Rot. Bonds3

About 6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid

6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 53276026) has the molecular formula C12H11Cl2NO3S and a molecular weight of 320.20 g/mol. Its IUPAC name is 6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID53276026
Molecular FormulaC12H11Cl2NO3S
Molecular Weight320.20 g/mol
Exact Mass318.98
IUPAC Name6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSC(Cc2ccc(Cl)cc2Cl)C(=O)N1
InChIInChI=1S/C12H11Cl2NO3S/c13-7-2-1-6(8(14)4-7)3-10-11(16)15-9(5-19-10)12(17)18/h1-2,4,9-10H,3,5H2,(H,15,16)(H,17,18)
InChIKeyQGKFMAHNKFCGEZ-UHFFFAOYSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.20
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 53276035
(3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002052
(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101898
(3S,6S)-6-benzyl-5-oxothiomorpholine-3-carboxylic acid
CID 25323506
6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17190497
6-[(2,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 112574038
(3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002119
(2S,4S)-2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1044848
2-(2,4-dichlorophenyl)-1-(thiolan-2-yl)ethanone
CID 80621705
6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 3158850
4-[(2,4-dichlorophenyl)methyl]thiolan-3-one
CID 83196907
5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid
CID 17190499

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of 6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid (CID 53276026) is 6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for 6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for 6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid is O=C(O)C1CSC(Cc2ccc(Cl)cc2Cl)C(=O)N1.
What is the InChIKey of 6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is QGKFMAHNKFCGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3S/c13-7-2-1-6(8(14)4-7)3-10-11(16)15-9(5-19-10)12(17)18/h1-2,4,9-10H,3,5H2,(H,15,16)(H,17,18).
What are the key properties of 6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid?
6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 320.20 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 53276026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).