4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one

C20H20N2OS — CID 102287452

IUPAC4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one
SMILESCCCCN1C(=O)C(c2ccccc2)C1c1nc2ccccc2s1
InChIInChI=1S/C20H20N2OS/c1-2-3-13-22-18(17(20(22)23)14-9-5-4-6-10-14)19-21-15-11-7-8-12-16(15)24-19/h4-12,17-18H,2-3,13H2,1H3
InChIKeyLPEXESYJAXHGJI-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.76
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one

4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one (PubChem CID 102287452) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one
PubChem CID102287452
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one
SMILESCCCCN1C(=O)C(c2ccccc2)C1c1nc2ccccc2s1
InChIInChI=1S/C20H20N2OS/c1-2-3-13-22-18(17(20(22)23)14-9-5-4-6-10-14)19-21-15-11-7-8-12-16(15)24-19/h4-12,17-18H,2-3,13H2,1H3
InChIKeyLPEXESYJAXHGJI-UHFFFAOYSA-N
XLogP4.76
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1,3-benzothiazol-2-yl)-1-methylpyrrolidin-2-one
CID 132524174
2-[(2R,3S)-3-phenyloxiran-2-yl]-1,3-benzothiazole
CID 15442374
hexane;phenothiazin-3-one
CID 170982113
1-butyl-6-cyclopropyl-3-phenylpiperazine-2,5-dione
CID 64885551
1-hexyl-3,4-diphenylpyrrolidine-2,5-dione
CID 58821955
4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one
CID 88599524
2-butylsulfanylphenothiazin-3-one
CID 13240421
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
2-hexadecan-3-yl-1,3-benzothiazole
CID 70411784
1-(1,3-benzothiazol-2-yl)pentan-1-one;formaldehyde
CID 143934756
(2S,3S)-1-butyl-2,3-diphenylaziridine
CID 102330733
(3R,4S)-1-methyl-3,4-diphenylazetidin-2-one
CID 122372873

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one (CID 102287452) is 4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one is CCCCN1C(=O)C(c2ccccc2)C1c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one?
The InChIKey is LPEXESYJAXHGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-2-3-13-22-18(17(20(22)23)14-9-5-4-6-10-14)19-21-15-11-7-8-12-16(15)24-19/h4-12,17-18H,2-3,13H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one?
4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one has a molecular weight of 336.46 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-butyl-3-phenylazetidin-2-one is sourced from PubChem (CID 102287452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).