1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate

C18H20ClNO4S — CID 166212943

IUPAC1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)OCc2cncs2)cc1OCC
InChIInChI=1S/C18H20ClNO4S/c1-3-7-23-18-15(19)8-13(9-16(18)22-4-2)5-6-17(21)24-11-14-10-20-12-25-14/h5-6,8-10,12H,3-4,7,11H2,1-2H3/b6-5+
InChIKeyZHLWYHJDSKWLFC-AATRIKPKSA-N
MW381.88 g/mol
LogP4.74
Rot. Bonds9

About 1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate

1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 166212943) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID166212943
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1c(Cl)cc(/C=C/C(=O)OCc2cncs2)cc1OCC
InChIInChI=1S/C18H20ClNO4S/c1-3-7-23-18-15(19)8-13(9-16(18)22-4-2)5-6-17(21)24-11-14-10-20-12-25-14/h5-6,8-10,12H,3-4,7,11H2,1-2H3/b6-5+
InChIKeyZHLWYHJDSKWLFC-AATRIKPKSA-N
XLogP4.74
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 54.74
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-[(Z)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]oxyacetamide
CID 7706844
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254078
(2-ethoxyphenyl)methyl (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757722
(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78777649
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
(7-chloro-1,3-benzodioxol-5-yl)methyl (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 18273767
3-[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984441
1,5-dichloro-3-ethoxy-2-propoxybenzene
CID 125116590
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7848063
(5-acetyl-2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683917
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of 1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate (CID 166212943) is 1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1c(Cl)cc(/C=C/C(=O)OCc2cncs2)cc1OCC.
What is the InChIKey of 1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is ZHLWYHJDSKWLFC-AATRIKPKSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-3-7-23-18-15(19)8-13(9-16(18)22-4-2)5-6-17(21)24-11-14-10-20-12-25-14/h5-6,8-10,12H,3-4,7,11H2,1-2H3/b6-5+.
What are the key properties of 1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate?
1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 381.88 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl (E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 166212943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).