6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid

C13H13N3O6S — CID 17198316

IUPAC6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(CC1SCC(C(=O)O)NC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O6S/c17-11(14-7-1-3-8(4-2-7)16(21)22)5-10-12(18)15-9(6-23-10)13(19)20/h1-4,9-10H,5-6H2,(H,14,17)(H,15,18)(H,19,20)
InChIKeyZPMYFIUAMGYTIJ-UHFFFAOYSA-N
MW339.33 g/mol
LogP0.61
Rot. Bonds5

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

6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (PubChem CID 17198316) has the molecular formula C13H13N3O6S and a molecular weight of 339.33 g/mol. Its IUPAC name is 6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
PubChem CID17198316
Molecular FormulaC13H13N3O6S
Molecular Weight339.33 g/mol
Exact Mass339.05
IUPAC Name6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
SMILESO=C(CC1SCC(C(=O)O)NC1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O6S/c17-11(14-7-1-3-8(4-2-7)16(21)22)5-10-12(18)15-9(6-23-10)13(19)20/h1-4,9-10H,5-6H2,(H,14,17)(H,15,18)(H,19,20)
InChIKeyZPMYFIUAMGYTIJ-UHFFFAOYSA-N
XLogP0.61
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.61
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

ethyl (3S,6R)-6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281831
5-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thiomorpholine-3-carboxylic acid
CID 17190499
(3R,6S)-6-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 7858448
(3S,6R)-6-[2-(2,4-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101898
6-[2-(benzylamino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 3158850
ethyl (3R,6R)-6-[2-(4-acetamidoanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41475275
ethyl (3S,6S)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557757
ethyl (3R,6R)-6-[2-(4-fluoroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 40557721
2-cyclohexyl-N-(4-nitrophenyl)acetamide
CID 2911775
ethyl (3R,6S)-6-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 41281827
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101775
(3S,6S)-6-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101880

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The IUPAC name of 6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid (CID 17198316) is 6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The canonical SMILES for 6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is O=C(CC1SCC(C(=O)O)NC1=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
The InChIKey is ZPMYFIUAMGYTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6S/c17-11(14-7-1-3-8(4-2-7)16(21)22)5-10-12(18)15-9(6-23-10)13(19)20/h1-4,9-10H,5-6H2,(H,14,17)(H,15,18)(H,19,20).
What are the key properties of 6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid?
6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid has a molecular weight of 339.33 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-nitroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid is sourced from PubChem (CID 17198316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).