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

C17H18N2O6S — CID 53270564

IUPAC2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(C3NC(C(=O)O)C(C)(C)S3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6S/c1-17(2)14(16(20)21)18-15(26-17)13-7-6-12(25-13)10-5-4-9(24-3)8-11(10)19(22)23/h4-8,14-15,18H,1-3H3,(H,20,21)
InChIKeyWOXQAFCGKIDSNY-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.43
Rot. Bonds5

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

2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 53270564) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID53270564
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(C3NC(C(=O)O)C(C)(C)S3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6S/c1-17(2)14(16(20)21)18-15(26-17)13-7-6-12(25-13)10-5-4-9(24-3)8-11(10)19(22)23/h4-8,14-15,18H,1-3H3,(H,20,21)
InChIKeyWOXQAFCGKIDSNY-UHFFFAOYSA-N
XLogP3.43
TPSA114.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
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

(2R,4S)-2-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
CID 7021328
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CID 53395882
5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl chloride
CID 17274075
5-(4-methoxy-2-nitrophenyl)-N-(4-methoxyphenyl)furan-2-carboxamide
CID 7465119
4-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4036371
N-cyclopentyl-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 7465174
2-(4-methoxy-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 40567403
N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-N-methylmethanamine
CID 3674969
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 4910648
8-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 19656171
5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid
CID 56736978
2-hydroxy-4-methoxy-N-[(Z)-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126395548

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 53270564) is 2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is COc1ccc(-c2ccc(C3NC(C(=O)O)C(C)(C)S3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WOXQAFCGKIDSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-17(2)14(16(20)21)18-15(26-17)13-7-6-12(25-13)10-5-4-9(24-3)8-11(10)19(22)23/h4-8,14-15,18H,1-3H3,(H,20,21).
What are the key properties of 2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 378.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 53270564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).