3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid

C12H12N2O4S3 — CID 60709101

IUPAC3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C12H12N2O4S3/c15-11(16)10-9(5-6-19-10)21(17,18)14-12-13-7-3-1-2-4-8(7)20-12/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyISHLLMMZCFJCEJ-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.58
Rot. Bonds4

About 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid

3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 60709101) has the molecular formula C12H12N2O4S3 and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID60709101
Molecular FormulaC12H12N2O4S3
Molecular Weight344.44 g/mol
Exact Mass344.00
IUPAC Name3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1S(=O)(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C12H12N2O4S3/c15-11(16)10-9(5-6-19-10)21(17,18)14-12-13-7-3-1-2-4-8(7)20-12/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyISHLLMMZCFJCEJ-UHFFFAOYSA-N
XLogP2.58
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 61073899
4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 62805228
5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 3323683
4-bromo-2-fluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 116528503
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
CID 95907167
2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzenesulfonamide
CID 3566516
methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
CID 112807953
3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201612
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3,4-dimethylbenzenesulfonamide
CID 84569915
2,3,4,5,6-pentamethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201616
3-(hydroxysulfamoyl)thiophene-2-carboxylic acid
CID 115279685
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(ethylamino)benzenesulfonamide
CID 62152211

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid (CID 60709101) is 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid is O=C(O)c1sccc1S(=O)(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is ISHLLMMZCFJCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S3/c15-11(16)10-9(5-6-19-10)21(17,18)14-12-13-7-3-1-2-4-8(7)20-12/h5-6H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid?
3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid has a molecular weight of 344.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 60709101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).