2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one

C13H20N2O2S2 — CID 167988233

IUPAC2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one
SMILESCCSC1CCCCN(C(=O)CC2=NC(=O)CS2)C1
InChIInChI=1S/C13H20N2O2S2/c1-2-18-10-5-3-4-6-15(8-10)13(17)7-12-14-11(16)9-19-12/h10H,2-9H2,1H3
InChIKeyCCQZASJXIFPAJX-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.18
Rot. Bonds4

About 2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one

2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one (PubChem CID 167988233) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one
PubChem CID167988233
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one
SMILESCCSC1CCCCN(C(=O)CC2=NC(=O)CS2)C1
InChIInChI=1S/C13H20N2O2S2/c1-2-18-10-5-3-4-6-15(8-10)13(17)7-12-14-11(16)9-19-12/h10H,2-9H2,1H3
InChIKeyCCQZASJXIFPAJX-UHFFFAOYSA-N
XLogP2.18
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(3-ethylsulfanylazepan-1-yl)propan-1-one
CID 119323587
1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one
CID 86938379
1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one
CID 136538507
[(3R)-3-ethylsulfanylazepan-1-yl]-[(1R,3S)-3-methylcyclohexyl]methanone
CID 99810866
5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid
CID 119184955
(3-ethylsulfanylazepan-1-yl)-(3-methyl-1,2-oxazol-4-yl)methanone
CID 126839952
2-amino-1-(3-ethylsulfanylazepan-1-yl)pentan-1-one;hydrochloride
CID 119323608
[1-(difluoromethyl)cyclopropyl]-(3-ethylsulfanylazepan-1-yl)methanone
CID 126817188
3-(3-ethylsulfanylazepane-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 86938919
(3-ethylsulfanylazepan-1-yl)-piperidin-3-ylmethanone
CID 119323611
4-(3-ethylsulfanylazepane-1-carbonyl)-2H-phthalazin-1-one
CID 166203105
2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-methoxypropan-1-one;hydrochloride
CID 120989656

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one?
The IUPAC name of 2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one (CID 167988233) is 2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one?
The canonical SMILES for 2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one is CCSC1CCCCN(C(=O)CC2=NC(=O)CS2)C1.
What is the InChIKey of 2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one?
The InChIKey is CCQZASJXIFPAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-2-18-10-5-3-4-6-15(8-10)13(17)7-12-14-11(16)9-19-12/h10H,2-9H2,1H3.
What are the key properties of 2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one?
2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one has a molecular weight of 300.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethylsulfanylazepan-1-yl)-2-oxoethyl]-1,3-thiazol-4-one is sourced from PubChem (CID 167988233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).