6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one

C15H18N2O2S — CID 166271204

IUPAC6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESC=CCC1(O)CN(Cc2ccc3c(c2)sc(=O)n3C)C1
InChIInChI=1S/C15H18N2O2S/c1-3-6-15(19)9-17(10-15)8-11-4-5-12-13(7-11)20-14(18)16(12)2/h3-5,7,19H,1,6,8-10H2,2H3
InChIKeyIHJMXJVIWPKJLD-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.72
Rot. Bonds4

About 6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one

6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 166271204) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID166271204
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESC=CCC1(O)CN(Cc2ccc3c(c2)sc(=O)n3C)C1
InChIInChI=1S/C15H18N2O2S/c1-3-6-15(19)9-17(10-15)8-11-4-5-12-13(7-11)20-14(18)16(12)2/h3-5,7,19H,1,6,8-10H2,2H3
InChIKeyIHJMXJVIWPKJLD-UHFFFAOYSA-N
XLogP1.72
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one (CID 166271204) is 6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one is C=CCC1(O)CN(Cc2ccc3c(c2)sc(=O)n3C)C1.
What is the InChIKey of 6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is IHJMXJVIWPKJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-6-15(19)9-17(10-15)8-11-4-5-12-13(7-11)20-14(18)16(12)2/h3-5,7,19H,1,6,8-10H2,2H3.
What are the key properties of 6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one?
6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 290.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxy-3-prop-2-enylazetidin-1-yl)methyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 166271204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).