[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C23H19ClN2O5S — CID 16592664

IUPAC[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2csc(COc3ccc(Cl)cc3)n2)ccc1OCC#N
InChIInChI=1S/C23H19ClN2O5S/c1-28-21-12-16(2-8-20(21)29-11-10-25)3-9-23(27)31-13-18-15-32-22(26-18)14-30-19-6-4-17(24)5-7-19/h2-9,12,15H,11,13-14H2,1H3/b9-3+
InChIKeyGSMPKXJZKCKWAO-YCRREMRBSA-N
MW470.93 g/mol
LogP5.04
Rot. Bonds10

About [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 16592664) has the molecular formula C23H19ClN2O5S and a molecular weight of 470.93 g/mol. Its IUPAC name is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID16592664
Molecular FormulaC23H19ClN2O5S
Molecular Weight470.93 g/mol
Exact Mass470.07
IUPAC Name[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2csc(COc3ccc(Cl)cc3)n2)ccc1OCC#N
InChIInChI=1S/C23H19ClN2O5S/c1-28-21-12-16(2-8-20(21)29-11-10-25)3-9-23(27)31-13-18-15-32-22(26-18)14-30-19-6-4-17(24)5-7-19/h2-9,12,15H,11,13-14H2,1H3/b9-3+
InChIKeyGSMPKXJZKCKWAO-YCRREMRBSA-N
XLogP5.04
TPSA90.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.93
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596113
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18291881
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
2-(4-chlorophenyl)sulfanylethyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7704974
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 29399985
(2-methoxy-5-methylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8949341
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 16570099
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42983001
(3,4-dimethylphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 9097158
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4212975
(4-methylsulfanylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186785
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 16592664) is [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCc2csc(COc3ccc(Cl)cc3)n2)ccc1OCC#N.
What is the InChIKey of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is GSMPKXJZKCKWAO-YCRREMRBSA-N. The full InChI is InChI=1S/C23H19ClN2O5S/c1-28-21-12-16(2-8-20(21)29-11-10-25)3-9-23(27)31-13-18-15-32-22(26-18)14-30-19-6-4-17(24)5-7-19/h2-9,12,15H,11,13-14H2,1H3/b9-3+.
What are the key properties of [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 470.93 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 16592664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).