3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid

C13H13NO3S2 — CID 2393683

IUPAC3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CS[C@@H]1NCCS1
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)/t13-/m1/s1
InChIKeyWEPUIPLOAJWCRN-CYBMUJFWSA-N
MW295.38 g/mol
LogP2.98
Rot. Bonds4

About 3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid

3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 2393683) has the molecular formula C13H13NO3S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid
PubChem CID2393683
Molecular FormulaC13H13NO3S2
Molecular Weight295.38 g/mol
Exact Mass295.03
IUPAC Name3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CS[C@@H]1NCCS1
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)/t13-/m1/s1
InChIKeyWEPUIPLOAJWCRN-CYBMUJFWSA-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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Related Compounds

3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-[[methyl(piperidin-4-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 61404819
3-[(thian-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103257947
3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61382547
3-[[methyl(thiolan-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43296850
3-(piperidin-4-ylmethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 83211376
3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103268972
3-(2-methylbutylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 107746310
3-[(1-methylpyrazol-4-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61384802
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-[(3-aminophenyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 79124480
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid (CID 2393683) is 3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CS[C@@H]1NCCS1.
What is the InChIKey of 3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is WEPUIPLOAJWCRN-CYBMUJFWSA-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)/t13-/m1/s1.
What are the key properties of 3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid?
3-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-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-[[(2S)-1,3-thiazolidin-2-yl]sulfanylmethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 2393683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).