2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid

C18H12N2O4S3 — CID 166332946

IUPAC2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1ccc(-c2ccc3ncsc3c2)s1
InChIInChI=1S/C18H12N2O4S3/c21-18(22)12-3-1-2-4-13(12)20-27(23,24)17-8-7-15(26-17)11-5-6-14-16(9-11)25-10-19-14/h1-10,20H,(H,21,22)
InChIKeyCXSHKIJGMKLCRN-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.52
Rot. Bonds5

About 2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid

2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid (PubChem CID 166332946) has the molecular formula C18H12N2O4S3 and a molecular weight of 416.51 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid
PubChem CID166332946
Molecular FormulaC18H12N2O4S3
Molecular Weight416.51 g/mol
Exact Mass416.00
IUPAC Name2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid
SMILESO=C(O)c1ccccc1NS(=O)(=O)c1ccc(-c2ccc3ncsc3c2)s1
InChIInChI=1S/C18H12N2O4S3/c21-18(22)12-3-1-2-4-13(12)20-27(23,24)17-8-7-15(26-17)11-5-6-14-16(9-11)25-10-19-14/h1-10,20H,(H,21,22)
InChIKeyCXSHKIJGMKLCRN-UHFFFAOYSA-N
XLogP4.52
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5,6-dimethyl-1-benzothiophen-2-yl)sulfonylamino]benzoic acid
CID 70935500
methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate
CID 3796788
2-[(2,5-dichlorothiophen-3-yl)sulfonylamino]benzoic acid
CID 43090882
N-(2-benzoyl-4-chlorophenyl)-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
CID 10095019
2-[(1,3-benzothiazol-6-ylamino)methyl]benzoic acid
CID 107805893
2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 122688539
2-[(4-carboxyphenyl)sulfonylamino]benzoic acid
CID 763907
2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid
CID 68517724
5-(2-aminoethyl)-N-(1,3-benzothiazol-6-yl)thiophene-2-sulfonamide
CID 107806361
4-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoic acid
CID 60916262
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-methylbenzamide
CID 26268701
ethane;2-(quinoxalin-5-ylsulfonylamino)benzoic acid
CID 90727760

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid (CID 166332946) is 2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)c1ccc(-c2ccc3ncsc3c2)s1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid?
The InChIKey is CXSHKIJGMKLCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O4S3/c21-18(22)12-3-1-2-4-13(12)20-27(23,24)17-8-7-15(26-17)11-5-6-14-16(9-11)25-10-19-14/h1-10,20H,(H,21,22).
What are the key properties of 2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid?
2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid has a molecular weight of 416.51 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-6-yl)thiophen-2-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 166332946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).