4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

C13H14Cl2N2O3S — CID 82905746

IUPAC4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESO=C(CN1CCSCC1C(=O)O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N2O3S/c14-8-1-2-9(15)10(5-8)16-12(18)6-17-3-4-21-7-11(17)13(19)20/h1-2,5,11H,3-4,6-7H2,(H,16,18)(H,19,20)
InChIKeyCPSUIOSXCRQSTN-UHFFFAOYSA-N
MW349.24 g/mol
LogP2.43
Rot. Bonds4

About 4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905746) has the molecular formula C13H14Cl2N2O3S and a molecular weight of 349.24 g/mol. Its IUPAC name is 4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
PubChem CID82905746
Molecular FormulaC13H14Cl2N2O3S
Molecular Weight349.24 g/mol
Exact Mass348.01
IUPAC Name4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESO=C(CN1CCSCC1C(=O)O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N2O3S/c14-8-1-2-9(15)10(5-8)16-12(18)6-17-3-4-21-7-11(17)13(19)20/h1-2,5,11H,3-4,6-7H2,(H,16,18)(H,19,20)
InChIKeyCPSUIOSXCRQSTN-UHFFFAOYSA-N
XLogP2.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,5-dichloroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441795
4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897547
4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82909111
4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897546
4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905658
4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82905963
N-(2,5-dichlorophenyl)-2-[2-(hydroxymethyl)azepan-1-yl]acetamide
CID 116637787
N-(2,5-dichlorophenyl)-2-[(2S)-2-methylpiperazin-1-yl]acetamide
CID 82704869
N-(2,5-dichlorophenyl)-2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 8999795
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441373
N-(2,5-dichlorophenyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 6465282
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(2,5-dichlorophenyl)acetamide
CID 80506821

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (CID 82905746) is 4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is O=C(CN1CCSCC1C(=O)O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The InChIKey is CPSUIOSXCRQSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3S/c14-8-1-2-9(15)10(5-8)16-12(18)6-17-3-4-21-7-11(17)13(19)20/h1-2,5,11H,3-4,6-7H2,(H,16,18)(H,19,20).
What are the key properties of 4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 349.24 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dichloroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).