5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid

C12H6N2O5S2 — CID 63943977

IUPAC5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ccc3scnc3c2[N+](=O)[O-])o1
InChIInChI=1S/C12H6N2O5S2/c15-12(16)6-1-4-9(19-6)21-8-3-2-7-10(13-5-20-7)11(8)14(17)18/h1-5H,(H,15,16)
InChIKeyYAIFCLRWQPLWNO-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.65
Rot. Bonds4

About 5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid

5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid (PubChem CID 63943977) has the molecular formula C12H6N2O5S2 and a molecular weight of 322.32 g/mol. Its IUPAC name is 5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid
PubChem CID63943977
Molecular FormulaC12H6N2O5S2
Molecular Weight322.32 g/mol
Exact Mass321.97
IUPAC Name5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ccc3scnc3c2[N+](=O)[O-])o1
InChIInChI=1S/C12H6N2O5S2/c15-12(16)6-1-4-9(19-6)21-8-3-2-7-10(13-5-20-7)11(8)14(17)18/h1-5H,(H,15,16)
InChIKeyYAIFCLRWQPLWNO-UHFFFAOYSA-N
XLogP3.65
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
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'}

Analyze 5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid (CID 63943977) is 5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid is O=C(O)c1ccc(Sc2ccc3scnc3c2[N+](=O)[O-])o1.
What is the InChIKey of 5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid?
The InChIKey is YAIFCLRWQPLWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O5S2/c15-12(16)6-1-4-9(19-6)21-8-3-2-7-10(13-5-20-7)11(8)14(17)18/h1-5H,(H,15,16).
What are the key properties of 5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid?
5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid has a molecular weight of 322.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-nitro-1,3-benzothiazol-5-yl)sulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 63943977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).