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

C12H12N2O4S3 — CID 61073899

IUPAC4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cs1
InChIInChI=1S/C12H12N2O4S3/c15-11(16)10-5-7(6-19-10)21(17,18)14-12-13-8-3-1-2-4-9(8)20-12/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyZSPPTRLNMSHNRJ-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.58
Rot. Bonds4

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

4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid (PubChem CID 61073899) has the molecular formula C12H12N2O4S3 and a molecular weight of 344.44 g/mol. Its IUPAC name is 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
PubChem CID61073899
Molecular FormulaC12H12N2O4S3
Molecular Weight344.44 g/mol
Exact Mass344.00
IUPAC Name4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cs1
InChIInChI=1S/C12H12N2O4S3/c15-11(16)10-5-7(6-19-10)21(17,18)14-12-13-8-3-1-2-4-9(8)20-12/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyZSPPTRLNMSHNRJ-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

3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid
CID 60709101
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
CID 95907167
3,4-difluoro-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201612
4-(aminomethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 106053177
4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylsulfamoyl)-5-methylfuran-2-carboxylic acid
CID 62805228
2,3,5,6-tetramethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 22201617
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-(difluoromethoxy)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 91949648
methyl 5-bromo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
CID 112807953
5-bromo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 3323683
4-(hydrazinesulfonyl)thiophene-2-carboxylic acid
CID 12704290

Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid (CID 61073899) is 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid is O=C(O)c1cc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cs1.
What is the InChIKey of 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid?
The InChIKey is ZSPPTRLNMSHNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S3/c15-11(16)10-5-7(6-19-10)21(17,18)14-12-13-8-3-1-2-4-9(8)20-12/h5-6H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid?
4-(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 4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylsulfamoyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 61073899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).