5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one

C28H26BrNO4S — CID 58746565

IUPAC5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C=C(c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2Br)S1(=O)=O
InChIInChI=1S/C28H26BrNO4S/c1-28(2,3)30-26(31)18-25(35(30,33)34)22-15-14-19(17-24(22)29)16-23(20-10-6-4-7-11-20)27(32)21-12-8-5-9-13-21/h4-15,17-18,23H,16H2,1-3H3
InChIKeyUZSNCDCIPRSBNG-UHFFFAOYSA-N
MW552.49 g/mol
LogP5.97
Rot. Bonds6

About 5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one

5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one (PubChem CID 58746565) has the molecular formula C28H26BrNO4S and a molecular weight of 552.49 g/mol. Its IUPAC name is 5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one.

Molecular Properties

Compound Name5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
PubChem CID58746565
Molecular FormulaC28H26BrNO4S
Molecular Weight552.49 g/mol
Exact Mass551.08
IUPAC Name5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
SMILESCC(C)(C)N1C(=O)C=C(c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2Br)S1(=O)=O
InChIInChI=1S/C28H26BrNO4S/c1-28(2,3)30-26(31)18-25(35(30,33)34)22-15-14-19(17-24(22)29)16-23(20-10-6-4-7-11-20)27(32)21-12-8-5-9-13-21/h4-15,17-18,23H,16H2,1-3H3
InChIKeyUZSNCDCIPRSBNG-UHFFFAOYSA-N
XLogP5.97
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[4-(2-tert-butyl-1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]-2-iodopropanamide
CID 163782427
[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 59893427
1-(4-tert-butylphenyl)-2,3-diphenylpropan-1-one
CID 135032816
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328
[[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 59893432
1,2-diphenylpentane-1,4-dione
CID 13184730
1,1-dioxo-2-(1-oxo-1-phenylpropan-2-yl)-1,2-benzothiazol-3-one
CID 70579796
dimethyl-[(2S)-3-oxo-2,3-diphenylpropyl]azanium
CID 6947215
1,2,5,5-tetraphenylpentane-1,4-dione
CID 134096157
N-(2-bromophenyl)sulfonyl-3-(4-fluorophenyl)-2-phenylpropanamide
CID 110166037
3-amino-1-[3-(2-methylpropyl)phenyl]-2-phenylpropan-1-one
CID 116567154
(2R)-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 95560671

Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one?
The IUPAC name of 5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one (CID 58746565) is 5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one.
What is the SMILES notation for 5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one?
The canonical SMILES for 5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one is CC(C)(C)N1C(=O)C=C(c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2Br)S1(=O)=O.
What is the InChIKey of 5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one?
The InChIKey is UZSNCDCIPRSBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrNO4S/c1-28(2,3)30-26(31)18-25(35(30,33)34)22-15-14-19(17-24(22)29)16-23(20-10-6-4-7-11-20)27(32)21-12-8-5-9-13-21/h4-15,17-18,23H,16H2,1-3H3.
What are the key properties of 5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one?
5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one has a molecular weight of 552.49 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-4-(3-oxo-2,3-diphenylpropyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one is sourced from PubChem (CID 58746565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).