[3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone

C13H14N2OS2 — CID 101465875

IUPAC[3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC(SC2=NCCS2)C1
InChIInChI=1S/C13H14N2OS2/c16-12(10-4-2-1-3-5-10)15-8-11(9-15)18-13-14-6-7-17-13/h1-5,11H,6-9H2
InChIKeyLBSSYTMFMBZPKQ-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.35
Rot. Bonds2

About [3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone

[3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone (PubChem CID 101465875) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is [3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone
PubChem CID101465875
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name[3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC(SC2=NCCS2)C1
InChIInChI=1S/C13H14N2OS2/c16-12(10-4-2-1-3-5-10)15-8-11(9-15)18-13-14-6-7-17-13/h1-5,11H,6-9H2
InChIKeyLBSSYTMFMBZPKQ-UHFFFAOYSA-N
XLogP2.35
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-phenylethanone
CID 794515
(7-benzoyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
CID 22336071
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
(3,5-dimethylpiperazin-1-yl)-phenylmethanone
CID 10560788
N-[(1S)-1-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-2-oxo-2-phenylethyl]benzamide
CID 1243092
[(3S,4S)-3-amino-4-methylsulfanylpyrrolidin-1-yl]-phenylmethanone
CID 54411802
(4-methylsulfanylpiperidin-1-yl)-phenylmethanone
CID 58285191
3'-benzoylspiro[1,3-dithiolane-2,9'-3-azabicyclo[3.3.1]nonane]-7'-carboxylic acid
CID 43829190
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
(1-benzoylazetidin-3-yl)methanesulfonic acid
CID 150251295
[4-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 71801004
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-phenylphenyl)methanone
CID 7316313

Frequently Asked Questions

What is the IUPAC name of [3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone?
The IUPAC name of [3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone (CID 101465875) is [3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC(SC2=NCCS2)C1.
What is the InChIKey of [3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone?
The InChIKey is LBSSYTMFMBZPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c16-12(10-4-2-1-3-5-10)15-8-11(9-15)18-13-14-6-7-17-13/h1-5,11H,6-9H2.
What are the key properties of [3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone?
[3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone has a molecular weight of 278.40 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)azetidin-1-yl]-phenylmethanone is sourced from PubChem (CID 101465875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).