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

C11H12N2O6S — CID 5066152

IUPAC2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2NC(C(=O)O)CS2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H12N2O6S/c1-19-8-3-5(2-7(9(8)14)13(17)18)10-12-6(4-20-10)11(15)16/h2-3,6,10,12,14H,4H2,1H3,(H,15,16)
InChIKeyHWYBYFLJBWEJRU-UHFFFAOYSA-N
MW300.29 g/mol
LogP1.10
Rot. Bonds4

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

2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 5066152) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID5066152
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2NC(C(=O)O)CS2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H12N2O6S/c1-19-8-3-5(2-7(9(8)14)13(17)18)10-12-6(4-20-10)11(15)16/h2-3,6,10,12,14H,4H2,1H3,(H,15,16)
InChIKeyHWYBYFLJBWEJRU-UHFFFAOYSA-N
XLogP1.10
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 671609
(2S,4S)-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 721363
(4R)-2-(3,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610558
2-(5-bromo-2-hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 53270150
(2R,4S)-2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 854335
(2S,4S)-2-(3-hydroxy-4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 854334
2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 19576217
2-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 4118392
2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 46736084
2-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 3155743
(4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)imidazolidin-2-one
CID 171252740
(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 694997

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid (CID 5066152) is 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is COc1cc(C2NC(C(=O)O)CS2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HWYBYFLJBWEJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S/c1-19-8-3-5(2-7(9(8)14)13(17)18)10-12-6(4-20-10)11(15)16/h2-3,6,10,12,14H,4H2,1H3,(H,15,16).
What are the key properties of 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid?
2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 300.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 5066152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).