(2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone

C19H24N2O4S — CID 10894117

IUPAC(2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)/C=N/OCc1ccccc1)[C@@H]3C2
InChIInChI=1S/C19H24N2O4S/c1-18(2)15-8-9-19(18)13-26(23,24)21(16(19)10-15)17(22)11-20-25-12-14-6-4-3-5-7-14/h3-7,11,15-16H,8-10,12-13H2,1-2H3/b20-11+/t15-,16-,19-/m1/s1
InChIKeyWSSDNGBGNWNDEA-ISAQXIKCSA-N
MW376.48 g/mol
LogP2.56
Rot. Bonds4

About (2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone

(2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone (PubChem CID 10894117) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is (2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone.

Molecular Properties

Compound Name(2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone
PubChem CID10894117
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name(2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)/C=N/OCc1ccccc1)[C@@H]3C2
InChIInChI=1S/C19H24N2O4S/c1-18(2)15-8-9-19(18)13-26(23,24)21(16(19)10-15)17(22)11-20-25-12-14-6-4-3-5-7-14/h3-7,11,15-16H,8-10,12-13H2,1-2H3/b20-11+/t15-,16-,19-/m1/s1
InChIKeyWSSDNGBGNWNDEA-ISAQXIKCSA-N
XLogP2.56
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone?
The IUPAC name of (2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone (CID 10894117) is (2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone.
What is the SMILES notation for (2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone?
The canonical SMILES for (2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)/C=N/OCc1ccccc1)[C@@H]3C2.
What is the InChIKey of (2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone?
The InChIKey is WSSDNGBGNWNDEA-ISAQXIKCSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-18(2)15-8-9-19(18)13-26(23,24)21(16(19)10-15)17(22)11-20-25-12-14-6-4-3-5-7-14/h3-7,11,15-16H,8-10,12-13H2,1-2H3/b20-11+/t15-,16-,19-/m1/s1.
What are the key properties of (2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone?
(2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone has a molecular weight of 376.48 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-phenylmethoxyiminoethanone is sourced from PubChem (CID 10894117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).