1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

C17H15ClN2O5S2 — CID 27738500

IUPAC1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)OCc2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C17H15ClN2O5S2/c1-20(24-2)27(22,23)15-9-11(7-8-12(15)18)17(21)25-10-16-19-13-5-3-4-6-14(13)26-16/h3-9H,10H2,1-2H3
InChIKeyOYOIBSMEVYLFKU-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.49
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 27738500) has the molecular formula C17H15ClN2O5S2 and a molecular weight of 426.90 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID27738500
Molecular FormulaC17H15ClN2O5S2
Molecular Weight426.90 g/mol
Exact Mass426.01
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)OCc2nc3ccccc3s2)ccc1Cl
InChIInChI=1S/C17H15ClN2O5S2/c1-20(24-2)27(22,23)15-9-11(7-8-12(15)18)17(21)25-10-16-19-13-5-3-4-6-14(13)26-16/h3-9H,10H2,1-2H3
InChIKeyOYOIBSMEVYLFKU-UHFFFAOYSA-N
XLogP3.49
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943567
2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722281
(2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631211
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
(3-fluorophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722291
1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568292
1,3-benzothiazol-2-ylmethyl 3-chloro-4,5-dimethoxybenzoate
CID 7681010
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
(2-oxo-1,2-diphenylethyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 46825504
1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257259
1,3-benzothiazol-2-ylmethyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654293

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 27738500) is 1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cc(C(=O)OCc2nc3ccccc3s2)ccc1Cl.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is OYOIBSMEVYLFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S2/c1-20(24-2)27(22,23)15-9-11(7-8-12(15)18)17(21)25-10-16-19-13-5-3-4-6-14(13)26-16/h3-9H,10H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 426.90 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 27738500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).