3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid

C12H12N2O6S — CID 43359327

IUPAC3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H12N2O6S/c1-20-10-3-2-7(14(18)19)4-8(10)11(15)13-6-21-5-9(13)12(16)17/h2-4,9H,5-6H2,1H3,(H,16,17)
InChIKeyKBQKLOHWVDOKLV-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.20
Rot. Bonds4

About 3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid

3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359327) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359327
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H12N2O6S/c1-20-10-3-2-7(14(18)19)4-8(10)11(15)13-6-21-5-9(13)12(16)17/h2-4,9H,5-6H2,1H3,(H,16,17)
InChIKeyKBQKLOHWVDOKLV-UHFFFAOYSA-N
XLogP1.20
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.20
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

3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 113295957
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
(4R)-3-[2-(4-nitrophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61144709
(4-aminopiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119376661
(4-hydroxy-4-methylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 80701880
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9255492
4-hydroxy-1-(2-methoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119250934
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021647
(3-hydroxypiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 43393878
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-methoxy-5-nitrophenyl)methanone;hydrochloride
CID 119625194
(4-benzylpiperidin-1-yl)-(2-methoxy-5-nitrophenyl)methanone
CID 9204523
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 43359327) is 3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid is COc1ccc([N+](=O)[O-])cc1C(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KBQKLOHWVDOKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c1-20-10-3-2-7(14(18)19)4-8(10)11(15)13-6-21-5-9(13)12(16)17/h2-4,9H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 312.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).