5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid

C12H7NO2S2 — CID 829353

IUPAC5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C12H7NO2S2/c14-12(15)10-6-5-9(16-10)11-13-7-3-1-2-4-8(7)17-11/h1-6H,(H,14,15)
InChIKeyGKBJZPGWTJQYCN-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.72
Rot. Bonds2

About 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid

5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid (PubChem CID 829353) has the molecular formula C12H7NO2S2 and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid
PubChem CID829353
Molecular FormulaC12H7NO2S2
Molecular Weight261.33 g/mol
Exact Mass260.99
IUPAC Name5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C12H7NO2S2/c14-12(15)10-6-5-9(16-10)11-13-7-3-1-2-4-8(7)17-11/h1-6H,(H,14,15)
InChIKeyGKBJZPGWTJQYCN-UHFFFAOYSA-N
XLogP3.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-1,3-benzothiazole-5-carboxylic acid
CID 649953
4-(1,3-Benzothiazol-2-yl)butanoic acid
CID 829788
2-Methyl-1,3-benzothiazole-6-carboxylic acid
CID 246898
2-Phenyl-1,3-benzothiazole-6-carboxylic acid
CID 620459
2-(1,3-Benzothiazol-2-yl)benzoic acid
CID 242620
(2E)-3-(1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 2147990
(2-Oxooxolan-3-yl) 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2997660
5-Bromo-2-thiophenecarboxylic acid 1,3-benzothiazol-2-ylmethyl ester
CID 3239915
5-(1,3-Benzothiazol-2-yl)pentanoic acid
CID 1971493
4-[2,2-Bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3280153
4-((1,3-Benzothiazol-2-ylsulfanyl)methyl)benzoic acid
CID 694809
2-(1,3-Benzothiazol-2-ylmethyl)benzoic acid
CID 7130771

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid (CID 829353) is 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid?
The InChIKey is GKBJZPGWTJQYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO2S2/c14-12(15)10-6-5-9(16-10)11-13-7-3-1-2-4-8(7)17-11/h1-6H,(H,14,15).
What are the key properties of 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid?
5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylic acid has a molecular weight of 261.33 g/mol, XLogP of 3.72, 2 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-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 829353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).