(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C18H15NO3S — CID 55331940

IUPAC(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCCOc1ccccc1OC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C18H15NO3S/c1-2-21-14-8-4-5-9-15(14)22-18(20)12-11-17-19-13-7-3-6-10-16(13)23-17/h3-12H,2H2,1H3/b12-11+
InChIKeyGQMOHFJYQSESSH-VAWYXSNFSA-N
MW325.39 g/mol
LogP4.31
Rot. Bonds5

About (2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 55331940) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is (2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID55331940
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCCOc1ccccc1OC(=O)/C=C/c1nc2ccccc2s1
InChIInChI=1S/C18H15NO3S/c1-2-21-14-8-4-5-9-15(14)22-18(20)12-11-17-19-13-7-3-6-10-16(13)23-17/h3-12H,2H2,1H3/b12-11+
InChIKeyGQMOHFJYQSESSH-VAWYXSNFSA-N
XLogP4.31
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-1-yl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 16548697
(2-methylquinolin-8-yl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8898926
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907688
[2-(4-ethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907650
(4-bromo-2-fluorophenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 16551435
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-bromo-6-ethoxyphenoxy]acetamide
CID 17437785
3-(1,3-benzothiazol-2-yl)-N-(2-propoxyphenyl)prop-2-enamide
CID 76856997
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907415
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 6213138
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907681
(4,5-dimethoxy-2-methylphenyl)methyl (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907461

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of (2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 55331940) is (2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for (2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for (2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is CCOc1ccccc1OC(=O)/C=C/c1nc2ccccc2s1.
What is the InChIKey of (2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is GQMOHFJYQSESSH-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-2-21-14-8-4-5-9-15(14)22-18(20)12-11-17-19-13-7-3-6-10-16(13)23-17/h3-12H,2H2,1H3/b12-11+.
What are the key properties of (2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
(2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 325.39 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl) (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 55331940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).