(4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide

C20H22N4O6S2 — CID 55941675

IUPAC(4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)[C@@H]2CSCN2C(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O6S2/c1-32(29,30)15-7-8-16(17(11-15)24(27)28)21-9-10-22-19(25)18-12-31-13-23(18)20(26)14-5-3-2-4-6-14/h2-8,11,18,21H,9-10,12-13H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyLXMIYJHTMMNQMR-SFHVURJKSA-N
MW478.55 g/mol
LogP1.74
Rot. Bonds8

About (4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 55941675) has the molecular formula C20H22N4O6S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is (4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide
PubChem CID55941675
Molecular FormulaC20H22N4O6S2
Molecular Weight478.55 g/mol
Exact Mass478.10
IUPAC Name(4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)[C@@H]2CSCN2C(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O6S2/c1-32(29,30)15-7-8-16(17(11-15)24(27)28)21-9-10-22-19(25)18-12-31-13-23(18)20(26)14-5-3-2-4-6-14/h2-8,11,18,21H,9-10,12-13H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyLXMIYJHTMMNQMR-SFHVURJKSA-N
XLogP1.74
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenylbut-2-enamide
CID 55871955
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43099503
3-benzoyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
CID 4543944
(4R)-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 29045368
(2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide
CID 120784786
1-benzyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 24504847
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 46547039
1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
CID 111036590
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983

Frequently Asked Questions

What is the IUPAC name of (4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide (CID 55941675) is (4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide is CS(=O)(=O)c1ccc(NCCNC(=O)[C@@H]2CSCN2C(=O)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is LXMIYJHTMMNQMR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4O6S2/c1-32(29,30)15-7-8-16(17(11-15)24(27)28)21-9-10-22-19(25)18-12-31-13-23(18)20(26)14-5-3-2-4-6-14/h2-8,11,18,21H,9-10,12-13H2,1H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide?
(4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-benzoyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 55941675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).