1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol

C16H15NOS — CID 52945124

IUPAC1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol
SMILESCc1ccc(C(O)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C16H15NOS/c1-10-7-8-12(11(2)9-10)15(18)16-17-13-5-3-4-6-14(13)19-16/h3-9,15,18H,1-2H3
InChIKeyKKBWTBDAWCSVEJ-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.99
Rot. Bonds2

About 1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol

1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol (PubChem CID 52945124) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol
PubChem CID52945124
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol
SMILESCc1ccc(C(O)c2nc3ccccc3s2)c(C)c1
InChIInChI=1S/C16H15NOS/c1-10-7-8-12(11(2)9-10)15(18)16-17-13-5-3-4-6-14(13)19-16/h3-9,15,18H,1-2H3
InChIKeyKKBWTBDAWCSVEJ-UHFFFAOYSA-N
XLogP3.99
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol?
The IUPAC name of 1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol (CID 52945124) is 1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol.
What is the SMILES notation for 1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol?
The canonical SMILES for 1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol is Cc1ccc(C(O)c2nc3ccccc3s2)c(C)c1.
What is the InChIKey of 1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol?
The InChIKey is KKBWTBDAWCSVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-10-7-8-12(11(2)9-10)15(18)16-17-13-5-3-4-6-14(13)19-16/h3-9,15,18H,1-2H3.
What are the key properties of 1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol?
1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol has a molecular weight of 269.37 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-(2,4-dimethylphenyl)methanol is sourced from PubChem (CID 52945124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).