(4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid

C8H8N2O5S — CID 107773985

IUPAC(4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(c2ccc([N+](=O)[O-])o2)N1
InChIInChI=1S/C8H8N2O5S/c11-8(12)4-3-16-7(9-4)5-1-2-6(15-5)10(13)14/h1-2,4,7,9H,3H2,(H,11,12)/t4-,7?/m1/s1
InChIKeyOKAVQTFDTAVAAP-AWGJQOPUSA-N
MW244.23 g/mol
LogP0.98
Rot. Bonds3

About (4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid

(4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 107773985) has the molecular formula C8H8N2O5S and a molecular weight of 244.23 g/mol. Its IUPAC name is (4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID107773985
Molecular FormulaC8H8N2O5S
Molecular Weight244.23 g/mol
Exact Mass244.02
IUPAC Name(4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(c2ccc([N+](=O)[O-])o2)N1
InChIInChI=1S/C8H8N2O5S/c11-8(12)4-3-16-7(9-4)5-1-2-6(15-5)10(13)14/h1-2,4,7,9H,3H2,(H,11,12)/t4-,7?/m1/s1
InChIKeyOKAVQTFDTAVAAP-AWGJQOPUSA-N
XLogP0.98
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid (CID 107773985) is (4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@H]1CSC(c2ccc([N+](=O)[O-])o2)N1.
What is the InChIKey of (4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is OKAVQTFDTAVAAP-AWGJQOPUSA-N. The full InChI is InChI=1S/C8H8N2O5S/c11-8(12)4-3-16-7(9-4)5-1-2-6(15-5)10(13)14/h1-2,4,7,9H,3H2,(H,11,12)/t4-,7?/m1/s1.
What are the key properties of (4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid?
(4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 244.23 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(5-nitrofuran-2-yl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 107773985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).