[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate

C20H18FNO5S — CID 31221439

IUPAC[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate
SMILESCOc1ccc(-c2nc(COC(=O)c3cc(F)ccc3OC)cs2)cc1OC
InChIInChI=1S/C20H18FNO5S/c1-24-16-7-5-13(21)9-15(16)20(23)27-10-14-11-28-19(22-14)12-4-6-17(25-2)18(8-12)26-3/h4-9,11H,10H2,1-3H3
InChIKeyPWDRUDKQTGTONB-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.33
Rot. Bonds7

About [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate (PubChem CID 31221439) has the molecular formula C20H18FNO5S and a molecular weight of 403.43 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate
PubChem CID31221439
Molecular FormulaC20H18FNO5S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC Name[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate
SMILESCOc1ccc(-c2nc(COC(=O)c3cc(F)ccc3OC)cs2)cc1OC
InChIInChI=1S/C20H18FNO5S/c1-24-16-7-5-13(21)9-15(16)20(23)27-10-14-11-28-19(22-14)12-4-6-17(25-2)18(8-12)26-3/h4-9,11H,10H2,1-3H3
InChIKeyPWDRUDKQTGTONB-UHFFFAOYSA-N
XLogP4.33
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-fluorobenzoate
CID 7758579
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528229
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235380
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-1-carboxylate
CID 7785192
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 8611531
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-chloro-2-hydroxybenzoate
CID 7787439
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966259
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
CID 16612092
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326417

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate (CID 31221439) is [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate is COc1ccc(-c2nc(COC(=O)c3cc(F)ccc3OC)cs2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate?
The InChIKey is PWDRUDKQTGTONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO5S/c1-24-16-7-5-13(21)9-15(16)20(23)27-10-14-11-28-19(22-14)12-4-6-17(25-2)18(8-12)26-3/h4-9,11H,10H2,1-3H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate?
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate has a molecular weight of 403.43 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 5-fluoro-2-methoxybenzoate is sourced from PubChem (CID 31221439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).