3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide

C14H11NO2S — CID 15561600

IUPAC3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide
SMILESCc1ccc(C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C14H11NO2S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)18(16,17)15-14/h2-9H,1H3
InChIKeyXPLPZTWVLNDRLM-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.53
Rot. Bonds1

About 3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide

3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide (PubChem CID 15561600) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide
PubChem CID15561600
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide
SMILESCc1ccc(C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C14H11NO2S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)18(16,17)15-14/h2-9H,1H3
InChIKeyXPLPZTWVLNDRLM-UHFFFAOYSA-N
XLogP2.53
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide (CID 15561600) is 3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide is Cc1ccc(C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is XPLPZTWVLNDRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)18(16,17)15-14/h2-9H,1H3.
What are the key properties of 3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide?
3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 257.31 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 15561600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).