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

C14H14N3O6S- — CID 7858451

IUPAC(3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
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)/p-1/t9-,11+/m1/s1
InChIKeyMWFISIXHUOBCLN-KOLCDFICSA-M
MW352.35 g/mol
LogP-0.42
Rot. Bonds5

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

(3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (PubChem CID 7858451) has the molecular formula C14H14N3O6S- and a molecular weight of 352.35 g/mol. Its IUPAC name is (3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.

Molecular Properties

Compound Name(3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
PubChem CID7858451
Molecular FormulaC14H14N3O6S-
Molecular Weight352.35 g/mol
Exact Mass352.06
IUPAC Name(3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
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)/p-1/t9-,11+/m1/s1
InChIKeyMWFISIXHUOBCLN-KOLCDFICSA-M
XLogP-0.42
TPSA141.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
(3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 7858448
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
2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 2897802
N-(4-methyl-2-nitrophenyl)-2-[(5R)-2-(2-methylpropylimino)-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135692119
N-(4-methyl-2-nitrophenyl)-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 17438036
2-[(5S)-2-[(2R)-butan-2-yl]imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 135673114
6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 17198316
ethyl (3S,6R)-6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281831
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The IUPAC name of (3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate (CID 7858451) is (3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate.
What is the SMILES notation for (3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The canonical SMILES for (3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate 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 (3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
The InChIKey is MWFISIXHUOBCLN-KOLCDFICSA-M. 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)/p-1/t9-,11+/m1/s1.
What are the key properties of (3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate?
(3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate has a molecular weight of 352.35 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate is sourced from PubChem (CID 7858451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).