3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid

C13H11NO3S2 — CID 2461595

IUPAC3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSC1=NCCS1
InChIInChI=1S/C13H11NO3S2/c15-12(16)11-9(7-19-13-14-5-6-18-13)8-3-1-2-4-10(8)17-11/h1-4H,5-7H2,(H,15,16)
InChIKeyMUTTZZSYBHMTSC-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.47
Rot. Bonds3

About 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid

3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 2461595) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID2461595
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Name3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSC1=NCCS1
InChIInChI=1S/C13H11NO3S2/c15-12(16)11-9(7-19-13-14-5-6-18-13)8-3-1-2-4-10(8)17-11/h1-4H,5-7H2,(H,15,16)
InChIKeyMUTTZZSYBHMTSC-UHFFFAOYSA-N
XLogP3.47
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-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 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid (CID 2461595) is 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CSC1=NCCS1.
What is the InChIKey of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is MUTTZZSYBHMTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S2/c15-12(16)11-9(7-19-13-14-5-6-18-13)8-3-1-2-4-10(8)17-11/h1-4H,5-7H2,(H,15,16).
What are the key properties of 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 2461595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).