(2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate

C15H12N2O4S2 — CID 54155936

IUPAC(2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3sc(S(N)(=O)=O)nc3c2)cc1
InChIInChI=1S/C15H12N2O4S2/c1-9-2-4-10(5-3-9)14(18)21-11-6-7-13-12(8-11)17-15(22-13)23(16,19)20/h2-8H,1H3,(H2,16,19,20)
InChIKeyOLAWQRXCCBJPIL-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.47
Rot. Bonds3

About (2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate

(2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate (PubChem CID 54155936) has the molecular formula C15H12N2O4S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate.

Molecular Properties

Compound Name(2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate
PubChem CID54155936
Molecular FormulaC15H12N2O4S2
Molecular Weight348.41 g/mol
Exact Mass348.02
IUPAC Name(2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3sc(S(N)(=O)=O)nc3c2)cc1
InChIInChI=1S/C15H12N2O4S2/c1-9-2-4-10(5-3-9)14(18)21-11-6-7-13-12(8-11)17-15(22-13)23(16,19)20/h2-8H,1H3,(H2,16,19,20)
InChIKeyOLAWQRXCCBJPIL-UHFFFAOYSA-N
XLogP2.47
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-sulfamoyl-1,3-benzothiazol-5-yl) 2-phenylacetate
CID 54487226
(2-sulfamoyl-1,3-benzothiazol-5-yl) (E)-3-phenylprop-2-enoate
CID 70231665
(2-sulfamoyl-1,3-benzothiazol-6-yl) acetate
CID 13236662
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
5-chloro-1,3-benzothiazole-2-sulfonamide
CID 71551260
5-fluoro-1,3-benzothiazole-2-sulfonamide
CID 178107830
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(2-sulfamoyl-1,3-benzothiazol-6-yl) 3-hydroxy-2,2-dimethylpropanoate
CID 54216091
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687

Frequently Asked Questions

What is the IUPAC name of (2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate?
The IUPAC name of (2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate (CID 54155936) is (2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate.
What is the SMILES notation for (2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate?
The canonical SMILES for (2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3sc(S(N)(=O)=O)nc3c2)cc1.
What is the InChIKey of (2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate?
The InChIKey is OLAWQRXCCBJPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S2/c1-9-2-4-10(5-3-9)14(18)21-11-6-7-13-12(8-11)17-15(22-13)23(16,19)20/h2-8H,1H3,(H2,16,19,20).
What are the key properties of (2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate?
(2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate has a molecular weight of 348.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfamoyl-1,3-benzothiazol-5-yl) 4-methylbenzoate is sourced from PubChem (CID 54155936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).