prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate

C19H23NO4S — CID 57301775

IUPACprop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate
SMILESC=CCOC(=O)CN1C(=O)[C@H]([C@@H](C)O)[C@H]1[C@@H](C)C(=S)c1ccccc1
InChIInChI=1S/C19H23NO4S/c1-4-10-24-15(22)11-20-17(16(13(3)21)19(20)23)12(2)18(25)14-8-6-5-7-9-14/h4-9,12-13,16-17,21H,1,10-11H2,2-3H3/t12-,13-,16-,17-/m1/s1
InChIKeyNMDXJTGXBMMJBS-BQGCOEIASA-N
MW361.46 g/mol
LogP1.98
Rot. Bonds8

About prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate

prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate (PubChem CID 57301775) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate
PubChem CID57301775
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Nameprop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate
SMILESC=CCOC(=O)CN1C(=O)[C@H]([C@@H](C)O)[C@H]1[C@@H](C)C(=S)c1ccccc1
InChIInChI=1S/C19H23NO4S/c1-4-10-24-15(22)11-20-17(16(13(3)21)19(20)23)12(2)18(25)14-8-6-5-7-9-14/h4-9,12-13,16-17,21H,1,10-11H2,2-3H3/t12-,13-,16-,17-/m1/s1
InChIKeyNMDXJTGXBMMJBS-BQGCOEIASA-N
XLogP1.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate?
The IUPAC name of prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate (CID 57301775) is prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate?
The canonical SMILES for prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate is C=CCOC(=O)CN1C(=O)[C@H]([C@@H](C)O)[C@H]1[C@@H](C)C(=S)c1ccccc1.
What is the InChIKey of prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate?
The InChIKey is NMDXJTGXBMMJBS-BQGCOEIASA-N. The full InChI is InChI=1S/C19H23NO4S/c1-4-10-24-15(22)11-20-17(16(13(3)21)19(20)23)12(2)18(25)14-8-6-5-7-9-14/h4-9,12-13,16-17,21H,1,10-11H2,2-3H3/t12-,13-,16-,17-/m1/s1.
What are the key properties of prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate?
prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate has a molecular weight of 361.46 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate is sourced from PubChem (CID 57301775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).