[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate

C18H16N2O3S — CID 71960480

IUPAC[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate
SMILESCc1cccc2sc(N3CC(OC(=O)C=Cc4ccco4)C3)nc12
InChIInChI=1S/C18H16N2O3S/c1-12-4-2-6-15-17(12)19-18(24-15)20-10-14(11-20)23-16(21)8-7-13-5-3-9-22-13/h2-9,14H,10-11H2,1H3
InChIKeyDYJSGUTUCBOAEZ-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.64
Rot. Bonds4

About [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate

[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate (PubChem CID 71960480) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate
PubChem CID71960480
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate
SMILESCc1cccc2sc(N3CC(OC(=O)C=Cc4ccco4)C3)nc12
InChIInChI=1S/C18H16N2O3S/c1-12-4-2-6-15-17(12)19-18(24-15)20-10-14(11-20)23-16(21)8-7-13-5-3-9-22-13/h2-9,14H,10-11H2,1H3
InChIKeyDYJSGUTUCBOAEZ-UHFFFAOYSA-N
XLogP3.64
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate
CID 90606357
[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 71800365
(1-methylpiperidin-1-ium-3-yl) 3-(furan-2-yl)prop-2-enoate
CID 3959855
[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354169
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate
CID 90606837
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dimethoxybenzoate
CID 90606327
ethane;4-(4-methyl-1,3-benzothiazol-2-yl)morpholine
CID 167513068
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dimethylpyrazole-3-carboxylate
CID 90606505
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
CID 90606419
2-methyl-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 7539254
3-(furan-2-yl)prop-2-enoyl chloride
CID 53411285
(E)-3-(2-chlorophenyl)-1-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 7539247

Frequently Asked Questions

What is the IUPAC name of [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate (CID 71960480) is [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate is Cc1cccc2sc(N3CC(OC(=O)C=Cc4ccco4)C3)nc12.
What is the InChIKey of [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate?
The InChIKey is DYJSGUTUCBOAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-12-4-2-6-15-17(12)19-18(24-15)20-10-14(11-20)23-16(21)8-7-13-5-3-9-22-13/h2-9,14H,10-11H2,1H3.
What are the key properties of [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate?
[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate has a molecular weight of 340.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 71960480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).