2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone

C18H24NO4PS2 — CID 58265986

IUPAC2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone
SMILESCCOP(=O)(CSc1cnc(CC(=O)c2cc(C)cc(C)c2)s1)OCC
InChIInChI=1S/C18H24NO4PS2/c1-5-22-24(21,23-6-2)12-25-18-11-19-17(26-18)10-16(20)15-8-13(3)7-14(4)9-15/h7-9,11H,5-6,10,12H2,1-4H3
InChIKeyYPMHJEZEQKNEJQ-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.50
Rot. Bonds10

About 2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone

2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone (PubChem CID 58265986) has the molecular formula C18H24NO4PS2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone
PubChem CID58265986
Molecular FormulaC18H24NO4PS2
Molecular Weight413.50 g/mol
Exact Mass413.09
IUPAC Name2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone
SMILESCCOP(=O)(CSc1cnc(CC(=O)c2cc(C)cc(C)c2)s1)OCC
InChIInChI=1S/C18H24NO4PS2/c1-5-22-24(21,23-6-2)12-25-18-11-19-17(26-18)10-16(20)15-8-13(3)7-14(4)9-15/h7-9,11H,5-6,10,12H2,1-4H3
InChIKeyYPMHJEZEQKNEJQ-UHFFFAOYSA-N
XLogP5.50
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine
CID 161031056
1-(3,5-dimethylphenyl)-4-ethoxybutan-1-one
CID 105080881
2-(diethoxyphosphorylmethyl)-1,3,5-trimethylbenzene
CID 10400928
ethyl 2-(5-chloro-1,3-thiazol-2-yl)acetate
CID 66223898
1-(3-amino-5-bromophenyl)-2-(1,3-thiazol-2-yl)ethanone
CID 116597097
(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58266126
2-(diethoxyphosphorylmethyl)-4-(4-methylphenyl)-1,3-thiazole
CID 166282816
CID 162413876
CID 162413876
ethyl 2,3-dimethylthieno[2,3-b]pyridine-5-carboxylate
CID 140979555
ethyl 3-(5-bromo-1,3-thiazol-2-yl)-2-oxopropanoate
CID 83826150
2-(diethoxyphosphorylmethylsulfanyl)aniline
CID 54441509
1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one
CID 83224960

Frequently Asked Questions

What is the IUPAC name of 2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone?
The IUPAC name of 2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone (CID 58265986) is 2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone.
What is the SMILES notation for 2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone?
The canonical SMILES for 2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone is CCOP(=O)(CSc1cnc(CC(=O)c2cc(C)cc(C)c2)s1)OCC.
What is the InChIKey of 2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone?
The InChIKey is YPMHJEZEQKNEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24NO4PS2/c1-5-22-24(21,23-6-2)12-25-18-11-19-17(26-18)10-16(20)15-8-13(3)7-14(4)9-15/h7-9,11H,5-6,10,12H2,1-4H3.
What are the key properties of 2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone?
2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone has a molecular weight of 413.50 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-1-(3,5-dimethylphenyl)ethanone is sourced from PubChem (CID 58265986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).