2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid

C15H13NO2S2 — CID 107470174

IUPAC2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCCc3cccs3)sc2c1
InChIInChI=1S/C15H13NO2S2/c17-15(18)10-6-7-12-13(9-10)20-14(16-12)5-1-3-11-4-2-8-19-11/h2,4,6-9H,1,3,5H2,(H,17,18)
InChIKeyXEUFOOLWAZHMJR-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.23
Rot. Bonds5

About 2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid

2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470174) has the molecular formula C15H13NO2S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470174
Molecular FormulaC15H13NO2S2
Molecular Weight303.41 g/mol
Exact Mass303.04
IUPAC Name2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCCc3cccs3)sc2c1
InChIInChI=1S/C15H13NO2S2/c17-15(18)10-6-7-12-13(9-10)20-14(16-12)5-1-3-11-4-2-8-19-11/h2,4,6-9H,1,3,5H2,(H,17,18)
InChIKeyXEUFOOLWAZHMJR-UHFFFAOYSA-N
XLogP4.23
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid with MolForge

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Related Compounds

2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470275
2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470364
2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470149
2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470187
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470380
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
1-(2-thiophen-2-yl-1,3-benzothiazol-6-yl)ethanone
CID 46894467
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7605159
2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 70801337
2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470208
4-(1,3-benzothiazol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)butanamide
CID 78801574

Frequently Asked Questions

What is the IUPAC name of 2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid (CID 107470174) is 2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(CCCc3cccs3)sc2c1.
What is the InChIKey of 2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is XEUFOOLWAZHMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S2/c17-15(18)10-6-7-12-13(9-10)20-14(16-12)5-1-3-11-4-2-8-19-11/h2,4,6-9H,1,3,5H2,(H,17,18).
What are the key properties of 2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid?
2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 303.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).