2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid

C15H14N2O5S — CID 4226691

IUPAC2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1c(-c2ccc(C3NC(C(=O)O)CS3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5S/c1-8-9(3-2-4-11(8)17(20)21)12-5-6-13(22-12)14-16-10(7-23-14)15(18)19/h2-6,10,14,16H,7H2,1H3,(H,18,19)
InChIKeyBUDJDDOOOKKTNQ-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.95
Rot. Bonds4

About 2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid

2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 4226691) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID4226691
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1c(-c2ccc(C3NC(C(=O)O)CS3)o2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O5S/c1-8-9(3-2-4-11(8)17(20)21)12-5-6-13(22-12)14-16-10(7-23-14)15(18)19/h2-6,10,14,16H,7H2,1H3,(H,18,19)
InChIKeyBUDJDDOOOKKTNQ-UHFFFAOYSA-N
XLogP2.95
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
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

(4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid
CID 107773985
(2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 671609
2-[5-(2-methylcyclopropyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 24700314
1-[5-(2-methyl-3-nitrophenyl)furan-2-yl]propan-2-one
CID 114003688
(E)-N-hydroxy-3-[5-(2-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 91678271
ethyl (2S,4R)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 98000702
2-(4-hydroxy-3-methoxy-5-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 5066152
2-(2-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2732724
2-(2-hydroxy-3-methylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 53270178
N-[(Z)-[(5Z)-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]acetamide
CID 135629078
(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 694997
(2S,4S)-2-(2,4-dimethylphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 40574393

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid (CID 4226691) is 2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid is Cc1c(-c2ccc(C3NC(C(=O)O)CS3)o2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BUDJDDOOOKKTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-8-9(3-2-4-11(8)17(20)21)12-5-6-13(22-12)14-16-10(7-23-14)15(18)19/h2-6,10,14,16H,7H2,1H3,(H,18,19).
What are the key properties of 2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 4226691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).