3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid

C11H12N2O6S2 — CID 62021637

IUPAC3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6S2/c14-11(15)10-5-20-7-12(10)21(18,19)6-8-3-1-2-4-9(8)13(16)17/h1-4,10H,5-7H2,(H,14,15)
InChIKeyQCPSNGWPBVRVNE-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.88
Rot. Bonds5

About 3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid

3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 62021637) has the molecular formula C11H12N2O6S2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID62021637
Molecular FormulaC11H12N2O6S2
Molecular Weight332.36 g/mol
Exact Mass332.01
IUPAC Name3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1S(=O)(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6S2/c14-11(15)10-5-20-7-12(10)21(18,19)6-8-3-1-2-4-9(8)13(16)17/h1-4,10H,5-7H2,(H,14,15)
InChIKeyQCPSNGWPBVRVNE-UHFFFAOYSA-N
XLogP0.88
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.88
H-Bond Donors ≤ 51
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

5-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidine-3-carboxylic acid
CID 122105895
3-ethylsulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 24703125
4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 92524414
(4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63659636
2,6-dimethyl-4-[(2-nitrophenyl)methylsulfonyl]morpholine
CID 4994526
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
3-methyl-1-[(2-nitrophenyl)methylsulfonyl]piperidin-4-ol
CID 114680569
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813
[1-[(2-nitrophenyl)methylsulfonyl]piperidin-3-yl]methanol
CID 62022024
2-[4-[2-(2-nitrophenyl)ethyl]thiomorpholin-3-yl]acetic acid
CID 66442950
3-(3-chlorophenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 43113873

Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid (CID 62021637) is 3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1S(=O)(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is QCPSNGWPBVRVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S2/c14-11(15)10-5-20-7-12(10)21(18,19)6-8-3-1-2-4-9(8)13(16)17/h1-4,10H,5-7H2,(H,14,15).
What are the key properties of 3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 62021637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).