(E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C18H16N2O2S2 — CID 71796284

IUPAC(E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1cccc2sc(OC3CN(C(=O)/C=C/c4cccs4)C3)nc12
InChIInChI=1S/C18H16N2O2S2/c1-12-4-2-6-15-17(12)19-18(24-15)22-13-10-20(11-13)16(21)8-7-14-5-3-9-23-14/h2-9,13H,10-11H2,1H3/b8-7+
InChIKeyNXDZGSPTANOFOD-BQYQJAHWSA-N
MW356.47 g/mol
LogP3.97
Rot. Bonds4

About (E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 71796284) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID71796284
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name(E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1cccc2sc(OC3CN(C(=O)/C=C/c4cccs4)C3)nc12
InChIInChI=1S/C18H16N2O2S2/c1-12-4-2-6-15-17(12)19-18(24-15)22-13-10-20(11-13)16(21)8-7-14-5-3-9-23-14/h2-9,13H,10-11H2,1H3/b8-7+
InChIKeyNXDZGSPTANOFOD-BQYQJAHWSA-N
XLogP3.97
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[3-[(4-fluoro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-phenylprop-2-en-1-one
CID 71796162
(E)-1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122247850
(E)-1-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 7292665
(E)-1-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 7292622
(E)-N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 7511489
3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]-N-(thiophen-2-ylmethyl)azetidine-1-carboxamide
CID 71796315
(E)-1-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122243608
tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate
CID 91624003
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 844969
(Z)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 2169714
(4-methyl-1,3-benzothiazol-2-yl) acetate
CID 21327492
N-(4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 71962508

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 71796284) is (E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1cccc2sc(OC3CN(C(=O)/C=C/c4cccs4)C3)nc12.
What is the InChIKey of (E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is NXDZGSPTANOFOD-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c1-12-4-2-6-15-17(12)19-18(24-15)22-13-10-20(11-13)16(21)8-7-14-5-3-9-23-14/h2-9,13H,10-11H2,1H3/b8-7+.
What are the key properties of (E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 356.47 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(4-methyl-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 71796284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).