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

C14H15N3O6S — CID 7858448

IUPAC(3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCc1ccc(NC(=O)C[C@@H]2SC[C@@H](C(=O)O)NC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O6S/c1-7-2-3-8(10(4-7)17(22)23)15-12(18)5-11-13(19)16-9(6-24-11)14(20)21/h2-4,9,11H,5-6H2,1H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11-/m0/s1
InChIKeyMWFISIXHUOBCLN-ONGXEEELSA-N
MW353.36 g/mol
LogP0.92
Rot. Bonds5

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

(3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 7858448) has the molecular formula C14H15N3O6S and a molecular weight of 353.36 g/mol. Its IUPAC name is (3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID7858448
Molecular FormulaC14H15N3O6S
Molecular Weight353.36 g/mol
Exact Mass353.07
IUPAC Name(3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESCc1ccc(NC(=O)C[C@@H]2SC[C@@H](C(=O)O)NC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O6S/c1-7-2-3-8(10(4-7)17(22)23)15-12(18)5-11-13(19)16-9(6-24-11)14(20)21/h2-4,9,11H,5-6H2,1H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11-/m0/s1
InChIKeyMWFISIXHUOBCLN-ONGXEEELSA-N
XLogP0.92
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,6R)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 7858446
(3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 7858451
6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17198316
ethyl (3S,6S)-6-[2-(2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475439
2-[(5S)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673147
2-[(5R)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673146
(3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101880
N-(4-methyl-2-nitrophenyl)-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 17438036
2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 2897802
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101775
N-(4-methyl-2-nitrophenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692119
6-[2-(4-chloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17190497

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of (3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (CID 7858448) is (3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for (3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is Cc1ccc(NC(=O)C[C@@H]2SC[C@@H](C(=O)O)NC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of (3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is MWFISIXHUOBCLN-ONGXEEELSA-N. The full InChI is InChI=1S/C14H15N3O6S/c1-7-2-3-8(10(4-7)17(22)23)15-12(18)5-11-13(19)16-9(6-24-11)14(20)21/h2-4,9,11H,5-6H2,1H3,(H,15,18)(H,16,19)(H,20,21)/t9-,11-/m0/s1.
What are the key properties of (3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
(3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 353.36 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 7858448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).