2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol

C18H18N2O2S — CID 25108245

IUPAC2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol
SMILESCN1CCOC(O)(c2ccc(-c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C18H18N2O2S/c1-20-10-11-22-18(21,12-20)14-8-6-13(7-9-14)17-19-15-4-2-3-5-16(15)23-17/h2-9,21H,10-12H2,1H3
InChIKeyPJEBUKBZVKAKLF-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.07
Rot. Bonds2

About 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol

2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol (PubChem CID 25108245) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol
PubChem CID25108245
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol
SMILESCN1CCOC(O)(c2ccc(-c3nc4ccccc4s3)cc2)C1
InChIInChI=1S/C18H18N2O2S/c1-20-10-11-22-18(21,12-20)14-8-6-13(7-9-14)17-19-15-4-2-3-5-16(15)23-17/h2-9,21H,10-12H2,1H3
InChIKeyPJEBUKBZVKAKLF-UHFFFAOYSA-N
XLogP3.07
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol (CID 25108245) is 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol is CN1CCOC(O)(c2ccc(-c3nc4ccccc4s3)cc2)C1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol?
The InChIKey is PJEBUKBZVKAKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-20-10-11-22-18(21,12-20)14-8-6-13(7-9-14)17-19-15-4-2-3-5-16(15)23-17/h2-9,21H,10-12H2,1H3.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol?
2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol has a molecular weight of 326.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)phenyl]-4-methylmorpholin-2-ol is sourced from PubChem (CID 25108245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).