(2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

C21H19NO3S — CID 9271617

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCc1csc(C)n1)c1ccccc1
InChIInChI=1S/C21H19NO3S/c1-15-22-18(14-26-15)13-25-21(23)19(16-8-4-3-5-9-16)12-17-10-6-7-11-20(17)24-2/h3-12,14H,13H2,1-2H3/b19-12+
InChIKeyNWLWDRCYPVCERF-XDHOZWIPSA-N
MW365.45 g/mol
LogP4.74
Rot. Bonds6

About (2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate

(2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (PubChem CID 9271617) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
PubChem CID9271617
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
SMILESCOc1ccccc1/C=C(/C(=O)OCc1csc(C)n1)c1ccccc1
InChIInChI=1S/C21H19NO3S/c1-15-22-18(14-26-15)13-25-21(23)19(16-8-4-3-5-9-16)12-17-10-6-7-11-20(17)24-2/h3-12,14H,13H2,1-2H3/b19-12+
InChIKeyNWLWDRCYPVCERF-XDHOZWIPSA-N
XLogP4.74
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dimethyl-1,3-oxazol-2-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 47821606
(2,6-dichlorophenyl)methyl (Z)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2437997
(2-amino-2-oxoethyl) 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5025744
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448214
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 16509905
[2-(diethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602276
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 46675232
3-cyanopropyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 24530646
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 7448232
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 5183155
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 2602268
(2-methyl-1,3-thiazol-4-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2595353

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate (CID 9271617) is (2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is COc1ccccc1/C=C(/C(=O)OCc1csc(C)n1)c1ccccc1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
The InChIKey is NWLWDRCYPVCERF-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-15-22-18(14-26-15)13-25-21(23)19(16-8-4-3-5-9-16)12-17-10-6-7-11-20(17)24-2/h3-12,14H,13H2,1-2H3/b19-12+.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate?
(2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate has a molecular weight of 365.45 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate is sourced from PubChem (CID 9271617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).