(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid

C13H12Cl2N2O4S — CID 29101898

IUPAC(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(C[C@H]1SC[C@H](C(=O)O)NC1=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2O4S/c14-6-1-2-8(7(15)3-6)16-11(18)4-10-12(19)17-9(5-22-10)13(20)21/h1-3,9-10H,4-5H2,(H,16,18)(H,17,19)(H,20,21)/t9-,10-/m1/s1
InChIKeyKXCKRNXGOMDSCK-NXEZZACHSA-N
MW363.22 g/mol
LogP2.01
Rot. Bonds4

About (3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid

(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 29101898) has the molecular formula C13H12Cl2N2O4S and a molecular weight of 363.22 g/mol. Its IUPAC name is (3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID29101898
Molecular FormulaC13H12Cl2N2O4S
Molecular Weight363.22 g/mol
Exact Mass361.99
IUPAC Name(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(C[C@H]1SC[C@H](C(=O)O)NC1=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2O4S/c14-6-1-2-8(7(15)3-6)16-11(18)4-10-12(19)17-9(5-22-10)13(20)21/h1-3,9-10H,4-5H2,(H,16,18)(H,17,19)(H,20,21)/t9-,10-/m1/s1
InChIKeyKXCKRNXGOMDSCK-NXEZZACHSA-N
XLogP2.01
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.22
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17190497
ethyl 6-[2-(2,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 17190509
(3R,6R)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 7858446
(3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 7858448
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101775
(3S,6S)-6-[2-(4-methoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 41002234
6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17198316
(3R,6S)-6-[(3-chlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002052
6-[(3,5-dichlorophenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 53276035
ethyl (3S,6R)-6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41286986
ethyl (3S,6S)-6-[2-(3-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281841
ethyl (3R,6S)-6-[2-(3,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41287011

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of (3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (CID 29101898) is (3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for (3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is O=C(C[C@H]1SC[C@H](C(=O)O)NC1=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of (3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is KXCKRNXGOMDSCK-NXEZZACHSA-N. The full InChI is InChI=1S/C13H12Cl2N2O4S/c14-6-1-2-8(7(15)3-6)16-11(18)4-10-12(19)17-9(5-22-10)13(20)21/h1-3,9-10H,4-5H2,(H,16,18)(H,17,19)(H,20,21)/t9-,10-/m1/s1.
What are the key properties of (3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 363.22 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 29101898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).