2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol

C20H25F2NO4S2 — CID 146613225

IUPAC2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCC(C)c1cc2c(c(C(C)C)c1CS(=O)c1cnc(C(C)(C)O)s1)OC(F)(F)O2
InChIInChI=1S/C20H25F2NO4S2/c1-10(2)12-7-14-17(27-20(21,22)26-14)16(11(3)4)13(12)9-29(25)15-8-23-18(28-15)19(5,6)24/h7-8,10-11,24H,9H2,1-6H3
InChIKeyLYEBCENPOYHONI-UHFFFAOYSA-N
MW445.55 g/mol
LogP5.25
Rot. Bonds6

About 2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol

2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 146613225) has the molecular formula C20H25F2NO4S2 and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol
PubChem CID146613225
Molecular FormulaC20H25F2NO4S2
Molecular Weight445.55 g/mol
Exact Mass445.12
IUPAC Name2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCC(C)c1cc2c(c(C(C)C)c1CS(=O)c1cnc(C(C)(C)O)s1)OC(F)(F)O2
InChIInChI=1S/C20H25F2NO4S2/c1-10(2)12-7-14-17(27-20(21,22)26-14)16(11(3)4)13(12)9-29(25)15-8-23-18(28-15)19(5,6)24/h7-8,10-11,24H,9H2,1-6H3
InChIKeyLYEBCENPOYHONI-UHFFFAOYSA-N
XLogP5.25
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1Z)-1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-λ4-sulfanylidene]-3-[4-(difluoromethoxy)-2-ethyl-6-propan-2-ylphenyl]urea
CID 137453299
ethane;2-[4-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[5-(1-hydroxy-2-methylpropan-2-yl)-1,3-thiazol-2-yl]sulfinyl]acetamide
CID 145387567
6-tert-butyl-2,2-difluoro-[1,3]dioxolo[4,5-c]pyridine
CID 167053349
2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazol-2-yl]propan-2-ol
CID 86731681
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide
CID 158966088
2-(trifluoromethyl)-1,3-thiazole-5-sulfinic acid
CID 146571352
2-(5-aminosulfanyl-1,3-thiazol-2-yl)propan-2-ol;[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 154662070
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
CID 137459238
1-chloro-7-ethyl-6,8-di(propan-2-yl)-5H-thieno[3,4-b][1,5]benzoxazepin-4-one
CID 21328801
ethane;2-(2-methoxypropan-2-yl)-1,3-thiazole-5-sulfinamide
CID 142522939
N-[(carbamoylamino)-[2-[(2R)-1,2-dihydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
CID 167358960
2-[2-hydroxy-1-[(1R)-2-methylcyclopropyl]propan-2-yl]-1,3-thiazole-5-sulfinamide
CID 142522468

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol (CID 146613225) is 2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol is CC(C)c1cc2c(c(C(C)C)c1CS(=O)c1cnc(C(C)(C)O)s1)OC(F)(F)O2.
What is the InChIKey of 2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol?
The InChIKey is LYEBCENPOYHONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO4S2/c1-10(2)12-7-14-17(27-20(21,22)26-14)16(11(3)4)13(12)9-29(25)15-8-23-18(28-15)19(5,6)24/h7-8,10-11,24H,9H2,1-6H3.
What are the key properties of 2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol?
2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 445.55 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]methylsulfinyl]-1,3-thiazol-2-yl]propan-2-ol is sourced from PubChem (CID 146613225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).