2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one

C18H13BrF3NO4S — CID 87150989

IUPAC2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2c(Br)ccc3c2OCO3)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H13BrF3NO4S/c19-12-5-6-13-16(26-9-25-13)15(12)17-23(14(24)8-28-17)7-10-1-3-11(4-2-10)27-18(20,21)22/h1-6,17H,7-9H2
InChIKeyDWWCAZZODPAUHA-UHFFFAOYSA-N
MW476.27 g/mol
LogP4.85
Rot. Bonds4

About 2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one

2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one (PubChem CID 87150989) has the molecular formula C18H13BrF3NO4S and a molecular weight of 476.27 g/mol. Its IUPAC name is 2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one
PubChem CID87150989
Molecular FormulaC18H13BrF3NO4S
Molecular Weight476.27 g/mol
Exact Mass474.97
IUPAC Name2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2c(Br)ccc3c2OCO3)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H13BrF3NO4S/c19-12-5-6-13-16(26-9-25-13)15(12)17-23(14(24)8-28-17)7-10-1-3-11(4-2-10)27-18(20,21)22/h1-6,17H,7-9H2
InChIKeyDWWCAZZODPAUHA-UHFFFAOYSA-N
XLogP4.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one (CID 87150989) is 2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one is O=C1CSC(c2c(Br)ccc3c2OCO3)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one?
The InChIKey is DWWCAZZODPAUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3NO4S/c19-12-5-6-13-16(26-9-25-13)15(12)17-23(14(24)8-28-17)7-10-1-3-11(4-2-10)27-18(20,21)22/h1-6,17H,7-9H2.
What are the key properties of 2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one?
2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one has a molecular weight of 476.27 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,3-benzodioxol-4-yl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 87150989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).