2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C13H16N2O6S — CID 53270593

IUPAC2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])cc(C2NC(C(=O)O)C(C)(C)S2)c1O
InChIInChI=1S/C13H16N2O6S/c1-13(2)10(12(17)18)14-11(22-13)7-4-6(15(19)20)5-8(21-3)9(7)16/h4-5,10-11,14,16H,1-3H3,(H,17,18)
InChIKeyZLUBVFJCYFVRGW-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.88
Rot. Bonds4

About 2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53270593) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID53270593
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc([N+](=O)[O-])cc(C2NC(C(=O)O)C(C)(C)S2)c1O
InChIInChI=1S/C13H16N2O6S/c1-13(2)10(12(17)18)14-11(22-13)7-4-6(15(19)20)5-8(21-3)9(7)16/h4-5,10-11,14,16H,1-3H3,(H,17,18)
InChIKeyZLUBVFJCYFVRGW-UHFFFAOYSA-N
XLogP1.88
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-(2-hydroxy-3,6-dimethoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270621
2-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 53270631
2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 2737755
2-methoxy-4-nitro-6-[(2S)-pyrrolidin-2-yl]phenol
CID 171196587
methyl 4-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843765
(4R)-5,5-difluoro-4-(2-hydroxy-3-methoxy-5-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188876
2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 5066152
2-formyl-3-methoxy-5-nitrobenzoic acid
CID 171023213
3-amino-7-methoxy-5-nitro-1,3-dihydroindol-2-one
CID 82235274
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124664112
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 53270150

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 53270593) is 2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is COc1cc([N+](=O)[O-])cc(C2NC(C(=O)O)C(C)(C)S2)c1O.
What is the InChIKey of 2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZLUBVFJCYFVRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-13(2)10(12(17)18)14-11(22-13)7-4-6(15(19)20)5-8(21-3)9(7)16/h4-5,10-11,14,16H,1-3H3,(H,17,18).
What are the key properties of 2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-methoxy-5-nitrophenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53270593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).