(3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one

C16H16N2OS — CID 101392328

IUPAC(3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one
SMILESC=C[C@@]1(C)C(=O)N(c2ccccc2)[C@H]1c1nc(C)cs1
InChIInChI=1S/C16H16N2OS/c1-4-16(3)13(14-17-11(2)10-20-14)18(15(16)19)12-8-6-5-7-9-12/h4-10,13H,1H2,2-3H3/t13-,16+/m0/s1
InChIKeyOOIZWIIUFXQAFN-XJKSGUPXSA-N
MW284.38 g/mol
LogP3.73
Rot. Bonds3

About (3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one

(3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one (PubChem CID 101392328) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is (3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one
PubChem CID101392328
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name(3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one
SMILESC=C[C@@]1(C)C(=O)N(c2ccccc2)[C@H]1c1nc(C)cs1
InChIInChI=1S/C16H16N2OS/c1-4-16(3)13(14-17-11(2)10-20-14)18(15(16)19)12-8-6-5-7-9-12/h4-10,13H,1H2,2-3H3/t13-,16+/m0/s1
InChIKeyOOIZWIIUFXQAFN-XJKSGUPXSA-N
XLogP3.73
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one?
The IUPAC name of (3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one (CID 101392328) is (3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one.
What is the SMILES notation for (3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one?
The canonical SMILES for (3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one is C=C[C@@]1(C)C(=O)N(c2ccccc2)[C@H]1c1nc(C)cs1.
What is the InChIKey of (3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one?
The InChIKey is OOIZWIIUFXQAFN-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-4-16(3)13(14-17-11(2)10-20-14)18(15(16)19)12-8-6-5-7-9-12/h4-10,13H,1H2,2-3H3/t13-,16+/m0/s1.
What are the key properties of (3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one?
(3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one has a molecular weight of 284.38 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-ethenyl-3-methyl-4-(4-methyl-1,3-thiazol-2-yl)-1-phenylazetidin-2-one is sourced from PubChem (CID 101392328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).