3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid

C13H15NO3S2 — CID 82192417

IUPAC3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
SMILESCCCOc1ccc2nc(SCCC(=O)O)sc2c1
InChIInChI=1S/C13H15NO3S2/c1-2-6-17-9-3-4-10-11(8-9)19-13(14-10)18-7-5-12(15)16/h3-4,8H,2,5-7H2,1H3,(H,15,16)
InChIKeyJPBINVCBKNDUCK-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.65
Rot. Bonds7

About 3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid

3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid (PubChem CID 82192417) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
PubChem CID82192417
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
SMILESCCCOc1ccc2nc(SCCC(=O)O)sc2c1
InChIInChI=1S/C13H15NO3S2/c1-2-6-17-9-3-4-10-11(8-9)19-13(14-10)18-7-5-12(15)16/h3-4,8H,2,5-7H2,1H3,(H,15,16)
InChIKeyJPBINVCBKNDUCK-UHFFFAOYSA-N
XLogP3.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid with MolForge

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Related Compounds

3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 57063491
4-[(6-propoxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193021
methyl 9-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]nonanoate
CID 17368558
2-bromo-6-propoxy-1,3-benzothiazole
CID 97033817
2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol
CID 2102091
4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid
CID 13491155
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]butanedioic acid
CID 19772384
3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethyl]-1-hydroxy-1-propan-2-ylurea
CID 15005970
5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 4065415
6-ethoxy-2-[(6-ethoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 22748454
3-[(2-phenyl-1,3-benzothiazol-6-yl)oxy]propanoic acid
CID 82189994
3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
CID 1364156

Frequently Asked Questions

What is the IUPAC name of 3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid (CID 82192417) is 3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid is CCCOc1ccc2nc(SCCC(=O)O)sc2c1.
What is the InChIKey of 3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is JPBINVCBKNDUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-2-6-17-9-3-4-10-11(8-9)19-13(14-10)18-7-5-12(15)16/h3-4,8H,2,5-7H2,1H3,(H,15,16).
What are the key properties of 3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid?
3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 297.40 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-propoxy-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 82192417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).