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

C11H10N2O5S — CID 3995386

IUPAC3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid
SMILESO=C(O)C1SCCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N2O5S/c14-9(12-5-6-19-10(12)11(15)16)7-1-3-8(4-2-7)13(17)18/h1-4,10H,5-6H2,(H,15,16)
InChIKeyKTPRNUKJCZVUHM-UHFFFAOYSA-N
MW282.28 g/mol
LogP1.19
Rot. Bonds3

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

3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid (PubChem CID 3995386) has the molecular formula C11H10N2O5S and a molecular weight of 282.28 g/mol. Its IUPAC name is 3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid
PubChem CID3995386
Molecular FormulaC11H10N2O5S
Molecular Weight282.28 g/mol
Exact Mass282.03
IUPAC Name3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid
SMILESO=C(O)C1SCCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N2O5S/c14-9(12-5-6-19-10(12)11(15)16)7-1-3-8(4-2-7)13(17)18/h1-4,10H,5-6H2,(H,15,16)
InChIKeyKTPRNUKJCZVUHM-UHFFFAOYSA-N
XLogP1.19
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-nitrophenyl)-(2-pyridin-3-yl-1,3-thiazolidin-3-yl)methanone
CID 5180105
[2-(3,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 3257752
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[3-(4-nitrobenzoyl)-2-propan-2-ylimidazolidin-1-yl]-(4-nitrophenyl)methanone
CID 13112672
[(2R)-2-(1,2-dihydroacenaphthylen-5-yl)-1,3-thiazolidin-3-yl]-(4-nitrophenyl)methanone
CID 2225955
3-(pyridine-3-carbonyl)-1,3-thiazolidine-2-carboxylic acid
CID 22256724
[2-(4-fluorophenyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 47019414
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-(4-nitrophenyl)methanone
CID 8948751
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
[(2R)-2-cyclohexylaziridin-1-yl]-(4-nitrophenyl)methanone
CID 102168314

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid (CID 3995386) is 3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid is O=C(O)C1SCCN1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is KTPRNUKJCZVUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5S/c14-9(12-5-6-19-10(12)11(15)16)7-1-3-8(4-2-7)13(17)18/h1-4,10H,5-6H2,(H,15,16).
What are the key properties of 3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid?
3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 282.28 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrobenzoyl)-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 3995386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).