2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate

C15H11N2O5S2- — CID 54694024

IUPAC2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate
SMILESCc1ccc2nc(NS(=O)(=O)c3ccc([O-])c(C(=O)O)c3)sc2c1
InChIInChI=1S/C15H12N2O5S2/c1-8-2-4-11-13(6-8)23-15(16-11)17-24(21,22)9-3-5-12(18)10(7-9)14(19)20/h2-7,18H,1H3,(H,16,17)(H,19,20)/p-1
InChIKeyPZXSZHMGGGYHSN-UHFFFAOYSA-M
MW363.40 g/mol
LogP2.18
Rot. Bonds4

About 2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate

2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate (PubChem CID 54694024) has the molecular formula C15H11N2O5S2- and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate.

Molecular Properties

Compound Name2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate
PubChem CID54694024
Molecular FormulaC15H11N2O5S2-
Molecular Weight363.40 g/mol
Exact Mass363.01
IUPAC Name2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate
SMILESCc1ccc2nc(NS(=O)(=O)c3ccc([O-])c(C(=O)O)c3)sc2c1
InChIInChI=1S/C15H12N2O5S2/c1-8-2-4-11-13(6-8)23-15(16-11)17-24(21,22)9-3-5-12(18)10(7-9)14(19)20/h2-7,18H,1H3,(H,16,17)(H,19,20)/p-1
InChIKeyPZXSZHMGGGYHSN-UHFFFAOYSA-M
XLogP2.18
TPSA119.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 39855236
4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 71362240
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 108782581
1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382482
2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935254
2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid
CID 58937151
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1H-imidazole-5-sulfonamide
CID 63000149
5-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfamoyl]-2-fluorobenzoic acid
CID 60675390
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 20930931
N-(6-methyl-1,3-benzothiazol-2-yl)-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 3256041

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate?
The IUPAC name of 2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate (CID 54694024) is 2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate.
What is the SMILES notation for 2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate?
The canonical SMILES for 2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate is Cc1ccc2nc(NS(=O)(=O)c3ccc([O-])c(C(=O)O)c3)sc2c1.
What is the InChIKey of 2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate?
The InChIKey is PZXSZHMGGGYHSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12N2O5S2/c1-8-2-4-11-13(6-8)23-15(16-11)17-24(21,22)9-3-5-12(18)10(7-9)14(19)20/h2-7,18H,1H3,(H,16,17)(H,19,20)/p-1.
What are the key properties of 2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate?
2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate has a molecular weight of 363.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate is sourced from PubChem (CID 54694024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).