2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide

C14H13NOS — CID 67566903

IUPAC2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide
SMILESCc1ccc(N2Cc3ccccc3S2=O)cc1
InChIInChI=1S/C14H13NOS/c1-11-6-8-13(9-7-11)15-10-12-4-2-3-5-14(12)17(15)16/h2-9H,10H2,1H3
InChIKeyWONTWYRVBBUMDQ-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.04
Rot. Bonds1

About 2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide

2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide (PubChem CID 67566903) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide.

Molecular Properties

Compound Name2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide
PubChem CID67566903
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide
SMILESCc1ccc(N2Cc3ccccc3S2=O)cc1
InChIInChI=1S/C14H13NOS/c1-11-6-8-13(9-7-11)15-10-12-4-2-3-5-14(12)17(15)16/h2-9H,10H2,1H3
InChIKeyWONTWYRVBBUMDQ-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide?
The IUPAC name of 2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide (CID 67566903) is 2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide.
What is the SMILES notation for 2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide?
The canonical SMILES for 2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide is Cc1ccc(N2Cc3ccccc3S2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide?
The InChIKey is WONTWYRVBBUMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-11-6-8-13(9-7-11)15-10-12-4-2-3-5-14(12)17(15)16/h2-9H,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide?
2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide has a molecular weight of 243.33 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3H-1,2-benzothiazole 1-oxide is sourced from PubChem (CID 67566903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).