1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one

C30H35F2NO6S2 — CID 163612890

IUPAC1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one
SMILESCC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1sc(C(C)(C)C)nc1CO
InChIInChI=1S/C30H35F2NO6S2/c1-16(2)21-10-19(18-8-9-25-26(12-18)39-30(31,32)38-25)11-22(17(3)4)23(21)13-20(35)15-41(36,37)27-24(14-34)33-28(40-27)29(5,6)7/h8-12,16-17,34H,13-15H2,1-7H3
InChIKeySISXDYXQGKCQMX-UHFFFAOYSA-N
MW607.74 g/mol
LogP6.75
Rot. Bonds9

About 1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one

1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one (PubChem CID 163612890) has the molecular formula C30H35F2NO6S2 and a molecular weight of 607.74 g/mol. Its IUPAC name is 1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one
PubChem CID163612890
Molecular FormulaC30H35F2NO6S2
Molecular Weight607.74 g/mol
Exact Mass607.19
IUPAC Name1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one
SMILESCC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1sc(C(C)(C)C)nc1CO
InChIInChI=1S/C30H35F2NO6S2/c1-16(2)21-10-19(18-8-9-25-26(12-18)39-30(31,32)38-25)11-22(17(3)4)23(21)13-20(35)15-41(36,37)27-24(14-34)33-28(40-27)29(5,6)7/h8-12,16-17,34H,13-15H2,1-7H3
InChIKeySISXDYXQGKCQMX-UHFFFAOYSA-N
XLogP6.75
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.74
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one?
The IUPAC name of 1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one (CID 163612890) is 1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one?
The canonical SMILES for 1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one is CC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)CS(=O)(=O)c1sc(C(C)(C)C)nc1CO.
What is the InChIKey of 1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one?
The InChIKey is SISXDYXQGKCQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2NO6S2/c1-16(2)21-10-19(18-8-9-25-26(12-18)39-30(31,32)38-25)11-22(17(3)4)23(21)13-20(35)15-41(36,37)27-24(14-34)33-28(40-27)29(5,6)7/h8-12,16-17,34H,13-15H2,1-7H3.
What are the key properties of 1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one?
1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one has a molecular weight of 607.74 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-tert-butyl-4-(hydroxymethyl)-1,3-thiazol-5-yl]sulfonyl]-3-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 163612890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).