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

C17H16N2O5S2 — CID 8943567

IUPAC1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16N2O5S2/c1-19(23-2)26(21,22)13-9-7-12(8-10-13)17(20)24-11-16-18-14-5-3-4-6-15(14)25-16/h3-10H,11H2,1-2H3
InChIKeyYVWXKUFRUFCAES-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.84
Rot. Bonds6

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

1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8943567) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8943567
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Name1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H16N2O5S2/c1-19(23-2)26(21,22)13-9-7-12(8-10-13)17(20)24-11-16-18-14-5-3-4-6-15(14)25-16/h3-10H,11H2,1-2H3
InChIKeyYVWXKUFRUFCAES-UHFFFAOYSA-N
XLogP2.84
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.84
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-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738500
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 33167619
1,3-benzothiazol-2-ylmethyl 4-(hydroxymethyl)benzoate
CID 2537834
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
1,3-benzothiazol-2-ylmethyl pyridine-3-carboxylate
CID 9413481
1,3-benzothiazol-2-ylmethyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257259
1,3-benzothiazol-2-ylmethyl 4-ethoxy-3-methoxybenzoate
CID 2500972
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
[2-(N-methylanilino)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943232
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943531
1,3-benzothiazol-2-ylmethyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 4855947

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate (CID 8943567) is 1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3s2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is YVWXKUFRUFCAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-19(23-2)26(21,22)13-9-7-12(8-10-13)17(20)24-11-16-18-14-5-3-4-6-15(14)25-16/h3-10H,11H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate?
1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 392.46 g/mol, XLogP of 2.84, 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-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8943567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).