5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid

C8H5ClN2O3S2 — CID 80609176

IUPAC5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nnc(Cl)s2)o1
InChIInChI=1S/C8H5ClN2O3S2/c9-8-11-10-5(16-8)3-15-6-2-1-4(14-6)7(12)13/h1-2H,3H2,(H,12,13)
InChIKeyHTNRXTHZBSNXEP-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.78
Rot. Bonds4

About 5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid

5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid (PubChem CID 80609176) has the molecular formula C8H5ClN2O3S2 and a molecular weight of 276.73 g/mol. Its IUPAC name is 5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid
PubChem CID80609176
Molecular FormulaC8H5ClN2O3S2
Molecular Weight276.73 g/mol
Exact Mass275.94
IUPAC Name5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2nnc(Cl)s2)o1
InChIInChI=1S/C8H5ClN2O3S2/c9-8-11-10-5(16-8)3-15-6-2-1-4(14-6)7(12)13/h1-2H,3H2,(H,12,13)
InChIKeyHTNRXTHZBSNXEP-UHFFFAOYSA-N
XLogP2.78
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]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-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid (CID 80609176) is 5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid is O=C(O)c1ccc(SCc2nnc(Cl)s2)o1.
What is the InChIKey of 5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid?
The InChIKey is HTNRXTHZBSNXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O3S2/c9-8-11-10-5(16-8)3-15-6-2-1-4(14-6)7(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid?
5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid has a molecular weight of 276.73 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]furan-2-carboxylic acid is sourced from PubChem (CID 80609176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).