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

C23H21N3O4S — CID 18291881

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2csc(Nc3ccc(C)cc3)n2)ccc1OCC#N
InChIInChI=1S/C23H21N3O4S/c1-16-3-7-18(8-4-16)25-23-26-19(15-31-23)14-30-22(27)10-6-17-5-9-20(29-12-11-24)21(13-17)28-2/h3-10,13,15H,12,14H2,1-2H3,(H,25,26)/b10-6+
InChIKeyHSAPKSPCEVXDPX-UXBLZVDNSA-N
MW435.51 g/mol
LogP4.86
Rot. Bonds9

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

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 18291881) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID18291881
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2csc(Nc3ccc(C)cc3)n2)ccc1OCC#N
InChIInChI=1S/C23H21N3O4S/c1-16-3-7-18(8-4-16)25-23-26-19(15-31-23)14-30-22(27)10-6-17-5-9-20(29-12-11-24)21(13-17)28-2/h3-10,13,15H,12,14H2,1-2H3,(H,25,26)/b10-6+
InChIKeyHSAPKSPCEVXDPX-UXBLZVDNSA-N
XLogP4.86
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
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-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3461741
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 16592664
(2-methoxy-5-methylphenyl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8949341
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42986111
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethoxybenzoate
CID 7486994
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 16570099
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186767
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4212975
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16518384
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 8838852
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966259
[2-(tert-butylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3634458

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 18291881) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCc2csc(Nc3ccc(C)cc3)n2)ccc1OCC#N.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is HSAPKSPCEVXDPX-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-16-3-7-18(8-4-16)25-23-26-19(15-31-23)14-30-22(27)10-6-17-5-9-20(29-12-11-24)21(13-17)28-2/h3-10,13,15H,12,14H2,1-2H3,(H,25,26)/b10-6+.
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 435.51 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 18291881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).