(2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide

C15H19NO3S — CID 177496907

IUPAC(2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide
SMILESCON(C)C(=O)C1/C(=C(/C)c2ccccc2)SCC1O
InChIInChI=1S/C15H19NO3S/c1-10(11-7-5-4-6-8-11)14-13(12(17)9-20-14)15(18)16(2)19-3/h4-8,12-13,17H,9H2,1-3H3/b14-10+
InChIKeyQGMMNSJYURYXGB-GXDHUFHOSA-N
MW293.39 g/mol
LogP2.16
Rot. Bonds3

About (2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide

(2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide (PubChem CID 177496907) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide.

Molecular Properties

Compound Name(2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide
PubChem CID177496907
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide
SMILESCON(C)C(=O)C1/C(=C(/C)c2ccccc2)SCC1O
InChIInChI=1S/C15H19NO3S/c1-10(11-7-5-4-6-8-11)14-13(12(17)9-20-14)15(18)16(2)19-3/h4-8,12-13,17H,9H2,1-3H3/b14-10+
InChIKeyQGMMNSJYURYXGB-GXDHUFHOSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(1-hydroxy-2-methylpropyl)-4-phenyl-1,3-dithiolane-2-carboxamide
CID 145385631
4-benzylsulfanyl-N-methoxy-N-methylbutanamide
CID 10682319
(2R,3S)-2,4-bis(benzylsulfanyl)-3-hydroxy-N,N-dimethylbutanamide
CID 101630769
2-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-methylbutan-1-one
CID 111561691
2-benzylsulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111694969
3-benzylsulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 112371466
N-(3-hydroxybutyl)-N-methyl-2-(2-phenylethylsulfanyl)acetamide
CID 115691637
1-(2-Benzylsulfanylethyl)-4-hydroxypyrrolidin-2-one
CID 168702922

Frequently Asked Questions

What is the IUPAC name of (2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide?
The IUPAC name of (2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide (CID 177496907) is (2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide.
What is the SMILES notation for (2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide?
The canonical SMILES for (2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide is CON(C)C(=O)C1/C(=C(/C)c2ccccc2)SCC1O.
What is the InChIKey of (2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide?
The InChIKey is QGMMNSJYURYXGB-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10(11-7-5-4-6-8-11)14-13(12(17)9-20-14)15(18)16(2)19-3/h4-8,12-13,17H,9H2,1-3H3/b14-10+.
What are the key properties of (2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide?
(2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide has a molecular weight of 293.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-hydroxy-N-methoxy-N-methyl-2-(1-phenylethylidene)thiolane-3-carboxamide is sourced from PubChem (CID 177496907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).