(2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate

C22H23NO5S — CID 7776265

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCc2csc(-c3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C22H23NO5S/c1-25-18-11-15(12-19(26-2)21(18)27-3)9-10-20(24)28-13-17-14-29-22(23-17)16-7-5-4-6-8-16/h4-8,11-12,14H,9-10,13H2,1-3H3
InChIKeyCXRGLPXETWFIPC-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.51
Rot. Bonds9

About (2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate

(2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate (PubChem CID 7776265) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
PubChem CID7776265
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OCc2csc(-c3ccccc3)n2)cc(OC)c1OC
InChIInChI=1S/C22H23NO5S/c1-25-18-11-15(12-19(26-2)21(18)27-3)9-10-20(24)28-13-17-14-29-22(23-17)16-7-5-4-6-8-16/h4-8,11-12,14H,9-10,13H2,1-3H3
InChIKeyCXRGLPXETWFIPC-UHFFFAOYSA-N
XLogP4.51
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-(3,4-dimethoxyphenyl)propanoate
CID 8849808
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(2-methoxyphenyl)propanoate
CID 7871098
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46609834
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 55314856
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 32762869
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46626982
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 16522456
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46626983
(2-phenyl-1,3-thiazol-4-yl)methyl 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 42966150
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(1H-indol-3-yl)propanoate
CID 4855143

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate (CID 7776265) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate is COc1cc(CCC(=O)OCc2csc(-c3ccccc3)n2)cc(OC)c1OC.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
The InChIKey is CXRGLPXETWFIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-25-18-11-15(12-19(26-2)21(18)27-3)9-10-20(24)28-13-17-14-29-22(23-17)16-7-5-4-6-8-16/h4-8,11-12,14H,9-10,13H2,1-3H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate has a molecular weight of 413.50 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate is sourced from PubChem (CID 7776265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).