5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid

C14H11NO2S2 — CID 79990783

IUPAC5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1Cc1nc2ccccc2s1
InChIInChI=1S/C14H11NO2S2/c1-8-6-12(14(16)17)18-11(8)7-13-15-9-4-2-3-5-10(9)19-13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyIXSJFQGPBFMFOH-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.96
Rot. Bonds3

About 5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid

5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 79990783) has the molecular formula C14H11NO2S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid
PubChem CID79990783
Molecular FormulaC14H11NO2S2
Molecular Weight289.38 g/mol
Exact Mass289.02
IUPAC Name5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1cc(C(=O)O)sc1Cc1nc2ccccc2s1
InChIInChI=1S/C14H11NO2S2/c1-8-6-12(14(16)17)18-11(8)7-13-15-9-4-2-3-5-10(9)19-13/h2-6H,7H2,1H3,(H,16,17)
InChIKeyIXSJFQGPBFMFOH-UHFFFAOYSA-N
XLogP3.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxylic acid
CID 79998755
5-(1,3-benzothiazol-2-ylmethyl)-2-methylbenzoic acid
CID 79818498
2-(1,3-benzothiazol-2-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 28934993
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
2-(1,3-benzothiazol-2-ylmethoxy)-5-methylbenzoic acid
CID 60652782
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
4-(1,3-benzothiazol-2-yl)but-2-enoic acid
CID 79819074
2-(1,3-benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 63213569
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid (CID 79990783) is 5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid is Cc1cc(C(=O)O)sc1Cc1nc2ccccc2s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is IXSJFQGPBFMFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S2/c1-8-6-12(14(16)17)18-11(8)7-13-15-9-4-2-3-5-10(9)19-13/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid?
5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylmethyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 79990783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).