(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

C17H19NO4S — CID 134039416

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCCc1nc(COC(=O)/C=C/c2cc(OC)cc(OC)c2)cs1
InChIInChI=1S/C17H19NO4S/c1-4-16-18-13(11-23-16)10-22-17(19)6-5-12-7-14(20-2)9-15(8-12)21-3/h5-9,11H,4,10H2,1-3H3/b6-5+
InChIKeyXFCGGOZQEABRDX-AATRIKPKSA-N
MW333.41 g/mol
LogP3.48
Rot. Bonds7

About (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate

(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 134039416) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
PubChem CID134039416
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
SMILESCCc1nc(COC(=O)/C=C/c2cc(OC)cc(OC)c2)cs1
InChIInChI=1S/C17H19NO4S/c1-4-16-18-13(11-23-16)10-22-17(19)6-5-12-7-14(20-2)9-15(8-12)21-3/h5-9,11H,4,10H2,1-3H3/b6-5+
InChIKeyXFCGGOZQEABRDX-AATRIKPKSA-N
XLogP3.48
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 24670798
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 16596113
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665539
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793722
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 102604052
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861532
cyanomethyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664719
(2-fluorophenyl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8664716
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 41070520
(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 18225037
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 16592664
(2-ethyl-1,3-thiazol-4-yl)methyl 3,3-dimethylbutanoate
CID 78842414

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate (CID 134039416) is (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is CCc1nc(COC(=O)/C=C/c2cc(OC)cc(OC)c2)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is XFCGGOZQEABRDX-AATRIKPKSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-4-16-18-13(11-23-16)10-22-17(19)6-5-12-7-14(20-2)9-15(8-12)21-3/h5-9,11H,4,10H2,1-3H3/b6-5+.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate?
(2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 333.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 134039416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).