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

C14H11ClN2O5S — CID 96835758

IUPAC(2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H](c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)N1
InChIInChI=1S/C14H11ClN2O5S/c15-9-2-1-7(17(20)21)5-8(9)11-3-4-12(22-11)13-16-10(6-23-13)14(18)19/h1-5,10,13,16H,6H2,(H,18,19)/t10-,13+/m0/s1
InChIKeyOQJRSCXJZPFHNL-GXFFZTMASA-N
MW354.77 g/mol
LogP3.30
Rot. Bonds4

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

(2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 96835758) has the molecular formula C14H11ClN2O5S and a molecular weight of 354.77 g/mol. Its IUPAC name is (2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID96835758
Molecular FormulaC14H11ClN2O5S
Molecular Weight354.77 g/mol
Exact Mass354.01
IUPAC Name(2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H](c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)N1
InChIInChI=1S/C14H11ClN2O5S/c15-9-2-1-7(17(20)21)5-8(9)11-3-4-12(22-11)13-16-10(6-23-13)14(18)19/h1-5,10,13,16H,6H2,(H,18,19)/t10-,13+/m0/s1
InChIKeyOQJRSCXJZPFHNL-GXFFZTMASA-N
XLogP3.30
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 53.30
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

2-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 4226691
5-(2-chloro-5-nitrophenyl)furan-2-carboxylic acid
CID 960728
(2R,4S)-2-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7437855
2-[5-[(2,6-dichlorophenoxy)methyl]furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 19615268
2-[5-(2-methylcyclopropyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid
CID 24700314
N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 18530001
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3099988
2-(3-bromo-4-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 83229962
4-[2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1-cyanoethenyl]benzoic acid
CID 4306604
2-[(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130603
ethyl 4-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-6-methyl-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 3980321
(2S,4S)-2-(4-methyl-3-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 671609

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid (CID 96835758) is (2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CS[C@H](c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)N1.
What is the InChIKey of (2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OQJRSCXJZPFHNL-GXFFZTMASA-N. The full InChI is InChI=1S/C14H11ClN2O5S/c15-9-2-1-7(17(20)21)5-8(9)11-3-4-12(22-11)13-16-10(6-23-13)14(18)19/h1-5,10,13,16H,6H2,(H,18,19)/t10-,13+/m0/s1.
What are the key properties of (2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 354.77 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[5-(2-chloro-5-nitrophenyl)furan-2-yl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 96835758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).