4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole

C22H23F2NO6S2 — CID 47022727

IUPAC4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CS(=O)(=O)Cc3ccc(OC(F)F)c(OC)c3)cs2)cc1OC
InChIInChI=1S/C22H23F2NO6S2/c1-4-30-17-8-6-15(10-20(17)29-3)21-25-16(11-32-21)13-33(26,27)12-14-5-7-18(31-22(23)24)19(9-14)28-2/h5-11,22H,4,12-13H2,1-3H3
InChIKeySKTXFYNILJRGET-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.94
Rot. Bonds11

About 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole

4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole (PubChem CID 47022727) has the molecular formula C22H23F2NO6S2 and a molecular weight of 499.56 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
PubChem CID47022727
Molecular FormulaC22H23F2NO6S2
Molecular Weight499.56 g/mol
Exact Mass499.09
IUPAC Name4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2nc(CS(=O)(=O)Cc3ccc(OC(F)F)c(OC)c3)cs2)cc1OC
InChIInChI=1S/C22H23F2NO6S2/c1-4-30-17-8-6-15(10-20(17)29-3)21-25-16(11-32-21)13-33(26,27)12-14-5-7-18(31-22(23)24)19(9-14)28-2/h5-11,22H,4,12-13H2,1-3H3
InChIKeySKTXFYNILJRGET-UHFFFAOYSA-N
XLogP4.94
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2-butoxyethylsulfonylmethyl)-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 47061219
6-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55596334
4-[(5-bromo-2-pyridinyl)sulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 112816975
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 29416576
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326417
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 43040385
[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethylsulfonyl)benzoate
CID 16513311
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61282596
2-(4-ethoxy-3-methoxyphenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3-thiazole
CID 31872902
N-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 4826071
2-[2-(3-ethoxy-4-methoxyphenyl)-1,3-thiazol-4-yl]acetic acid
CID 20985054
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-methoxybenzoate
CID 16516068

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole (CID 47022727) is 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole is CCOc1ccc(-c2nc(CS(=O)(=O)Cc3ccc(OC(F)F)c(OC)c3)cs2)cc1OC.
What is the InChIKey of 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
The InChIKey is SKTXFYNILJRGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO6S2/c1-4-30-17-8-6-15(10-20(17)29-3)21-25-16(11-32-21)13-33(26,27)12-14-5-7-18(31-22(23)24)19(9-14)28-2/h5-11,22H,4,12-13H2,1-3H3.
What are the key properties of 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole?
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole has a molecular weight of 499.56 g/mol, XLogP of 4.94, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 47022727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).