methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate

C15H12N2O4S2 — CID 3796788

IUPACmethyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C15H12N2O4S2/c1-21-15(18)11-4-2-3-5-14(11)23(19,20)17-10-6-7-12-13(8-10)22-9-16-12/h2-9,17H,1H3
InChIKeyHLCGQLFRDARXQB-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.88
Rot. Bonds4

About methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate

methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate (PubChem CID 3796788) has the molecular formula C15H12N2O4S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate
PubChem CID3796788
Molecular FormulaC15H12N2O4S2
Molecular Weight348.41 g/mol
Exact Mass348.02
IUPAC Namemethyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C15H12N2O4S2/c1-21-15(18)11-4-2-3-5-14(11)23(19,20)17-10-6-7-12-13(8-10)22-9-16-12/h2-9,17H,1H3
InChIKeyHLCGQLFRDARXQB-UHFFFAOYSA-N
XLogP2.88
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(phenylsulfamoyl)benzoate
CID 7939210
methyl 2-[(3,4-difluorophenyl)sulfamoyl]benzoate
CID 8500923
N-[4-(1,3-benzothiazol-6-ylsulfamoyl)phenyl]acetamide
CID 74225339
methyl 2-[[4-methyl-3-(methylsulfamoyl)phenyl]sulfamoyl]benzoate
CID 8519727
methyl 2-[(3-chloro-4-methoxyphenyl)sulfamoyl]benzoate
CID 8523413
methyl 2-[(3,5-difluorophenyl)sulfamoyl]benzoate
CID 71900680
N-(1,3-benzothiazol-6-yl)-2,4-dichlorobenzenesulfonamide
CID 59823085
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001
methyl 5-amino-2-(1,3-benzothiazol-6-ylamino)benzoate
CID 107800530
methyl 2-[[3-(trifluoromethoxy)phenyl]sulfamoyl]benzoate
CID 3565491
methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate
CID 2445690
methyl 2-(1,3-benzothiazol-6-ylamino)-2-oxoacetate
CID 107800350

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate?
The IUPAC name of methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate (CID 3796788) is methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate is COC(=O)c1ccccc1S(=O)(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate?
The InChIKey is HLCGQLFRDARXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S2/c1-21-15(18)11-4-2-3-5-14(11)23(19,20)17-10-6-7-12-13(8-10)22-9-16-12/h2-9,17H,1H3.
What are the key properties of methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate?
methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate has a molecular weight of 348.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzothiazol-6-ylsulfamoyl)benzoate is sourced from PubChem (CID 3796788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).