[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate

C21H19F2NO6S2 — CID 16513311

IUPAC[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate
SMILESCCOc1ccc(-c2nc(COC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)cs2)cc1OC
InChIInChI=1S/C21H19F2NO6S2/c1-3-29-17-9-6-14(10-18(17)28-2)19-24-15(12-31-19)11-30-20(25)13-4-7-16(8-5-13)32(26,27)21(22)23/h4-10,12,21H,3,11H2,1-2H3
InChIKeyDDRUAWSZXMKCRA-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.57
Rot. Bonds9

About [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate

[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate (PubChem CID 16513311) has the molecular formula C21H19F2NO6S2 and a molecular weight of 483.51 g/mol. Its IUPAC name is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate
PubChem CID16513311
Molecular FormulaC21H19F2NO6S2
Molecular Weight483.51 g/mol
Exact Mass483.06
IUPAC Name[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate
SMILESCCOc1ccc(-c2nc(COC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)cs2)cc1OC
InChIInChI=1S/C21H19F2NO6S2/c1-3-29-17-9-6-14(10-18(17)28-2)19-24-15(12-31-19)11-30-20(25)13-4-7-16(8-5-13)32(26,27)21(22)23/h4-10,12,21H,3,11H2,1-2H3
InChIKeyDDRUAWSZXMKCRA-UHFFFAOYSA-N
XLogP4.57
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate with MolForge

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Related Compounds

[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-hydroxybenzoate
CID 7866611
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 4800176
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326417
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(propylsulfonylamino)benzoate
CID 55552857
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-diethoxybenzoate
CID 7785817
(2-methyl-1,3-thiazol-4-yl)methyl 4-(difluoromethylsulfonyl)benzoate
CID 2499484
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl naphthalene-2-carboxylate
CID 7697717
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(4-chlorophenyl)-4-oxobutanoate
CID 30043518
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-fluorobenzoate
CID 7758579
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-methyl-6-nitrobenzoate
CID 43035896

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate (CID 16513311) is [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate is CCOc1ccc(-c2nc(COC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)cs2)cc1OC.
What is the InChIKey of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is DDRUAWSZXMKCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2NO6S2/c1-3-29-17-9-6-14(10-18(17)28-2)19-24-15(12-31-19)11-30-20(25)13-4-7-16(8-5-13)32(26,27)21(22)23/h4-10,12,21H,3,11H2,1-2H3.
What are the key properties of [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate?
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 483.51 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 16513311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).