3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid

C13H13NO3S2 — CID 3272933

IUPAC3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSC1NCCS1
InChIInChI=1S/C13H13NO3S2/c15-12(16)11-9(7-19-13-14-5-6-18-13)8-3-1-2-4-10(8)17-11/h1-4,13-14H,5-7H2,(H,15,16)
InChIKeyWEPUIPLOAJWCRN-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.98
Rot. Bonds4

About 3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid

3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 3272933) has the molecular formula C13H13NO3S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID3272933
Molecular FormulaC13H13NO3S2
Molecular Weight295.38 g/mol
Exact Mass295.03
IUPAC Name3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CSC1NCCS1
InChIInChI=1S/C13H13NO3S2/c15-12(16)11-9(7-19-13-14-5-6-18-13)8-3-1-2-4-10(8)17-11/h1-4,13-14H,5-7H2,(H,15,16)
InChIKeyWEPUIPLOAJWCRN-UHFFFAOYSA-N
XLogP2.98
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid (CID 3272933) is 3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CSC1NCCS1.
What is the InChIKey of 3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is WEPUIPLOAJWCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S2/c15-12(16)11-9(7-19-13-14-5-6-18-13)8-3-1-2-4-10(8)17-11/h1-4,13-14H,5-7H2,(H,15,16).
What are the key properties of 3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid?
3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazolidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 3272933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).