2-(1,3-benzothiazol-2-yl)-4-methylphenol

C14H11NOS — CID 135742006

IUPAC2-(1,3-benzothiazol-2-yl)-4-methylphenol
SMILESCc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C14H11NOS/c1-9-6-7-12(16)10(8-9)14-15-11-4-2-3-5-13(11)17-14/h2-8,16H,1H3
InChIKeySMWMPMNQFQRVTR-UHFFFAOYSA-N
MW241.31 g/mol
LogP3.98
Rot. Bonds1

About 2-(1,3-benzothiazol-2-yl)-4-methylphenol

2-(1,3-benzothiazol-2-yl)-4-methylphenol (PubChem CID 135742006) has the molecular formula C14H11NOS and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4-methylphenol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4-methylphenol
PubChem CID135742006
Molecular FormulaC14H11NOS
Molecular Weight241.31 g/mol
Exact Mass241.06
IUPAC Name2-(1,3-benzothiazol-2-yl)-4-methylphenol
SMILESCc1ccc(O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C14H11NOS/c1-9-6-7-12(16)10(8-9)14-15-11-4-2-3-5-13(11)17-14/h2-8,16H,1H3
InChIKeySMWMPMNQFQRVTR-UHFFFAOYSA-N
XLogP3.98
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-methylphenol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4-methylphenol (CID 135742006) is 2-(1,3-benzothiazol-2-yl)-4-methylphenol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4-methylphenol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4-methylphenol is Cc1ccc(O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4-methylphenol?
The InChIKey is SMWMPMNQFQRVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NOS/c1-9-6-7-12(16)10(8-9)14-15-11-4-2-3-5-13(11)17-14/h2-8,16H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4-methylphenol?
2-(1,3-benzothiazol-2-yl)-4-methylphenol has a molecular weight of 241.31 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4-methylphenol is sourced from PubChem (CID 135742006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).