ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate

C12H11NO3S — CID 46906543

IUPACethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate
SMILESCCOC(=O)/C=C\Oc1nc2ccccc2s1
InChIInChI=1S/C12H11NO3S/c1-2-15-11(14)7-8-16-12-13-9-5-3-4-6-10(9)17-12/h3-8H,2H2,1H3/b8-7-
InChIKeyDQHIUHWRENFISH-FPLPWBNLSA-N
MW249.29 g/mol
LogP2.75
Rot. Bonds4

About ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate

ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate (PubChem CID 46906543) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate
PubChem CID46906543
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Nameethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate
SMILESCCOC(=O)/C=C\Oc1nc2ccccc2s1
InChIInChI=1S/C12H11NO3S/c1-2-15-11(14)7-8-16-12-13-9-5-3-4-6-10(9)17-12/h3-8H,2H2,1H3/b8-7-
InChIKeyDQHIUHWRENFISH-FPLPWBNLSA-N
XLogP2.75
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
ethyl (E)-3-(2-methylquinolin-4-yl)oxyprop-2-enoate
CID 12964460
ethyl 2-(1,3-benzothiazol-2-yloxy)-3-(4-hydroxyphenyl)propanoate
CID 142756451
ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
[2-(3,5-dimethylanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527488
1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
CID 91149401
[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907650
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
ethyl 3-(2-acetylnaphthalen-1-yl)oxyprop-2-enoate
CID 156786580
2-methyl-1,3-benzothiazole;urea
CID 161197769

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate (CID 46906543) is ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate is CCOC(=O)/C=C\Oc1nc2ccccc2s1.
What is the InChIKey of ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate?
The InChIKey is DQHIUHWRENFISH-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-2-15-11(14)7-8-16-12-13-9-5-3-4-6-10(9)17-12/h3-8H,2H2,1H3/b8-7-.
What are the key properties of ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate?
ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate has a molecular weight of 249.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(1,3-benzothiazol-2-yloxy)prop-2-enoate is sourced from PubChem (CID 46906543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).