3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C16H11BrF3NOS — CID 5194518

IUPAC3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc(C(F)(F)F)c2)N1c1ccc(Br)cc1
InChIInChI=1S/C16H11BrF3NOS/c17-12-4-6-13(7-5-12)21-14(22)9-23-15(21)10-2-1-3-11(8-10)16(18,19)20/h1-8,15H,9H2
InChIKeyCNNSLGYSRUFKLV-UHFFFAOYSA-N
MW402.24 g/mol
LogP5.25
Rot. Bonds2

About 3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 5194518) has the molecular formula C16H11BrF3NOS and a molecular weight of 402.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
PubChem CID5194518
Molecular FormulaC16H11BrF3NOS
Molecular Weight402.24 g/mol
Exact Mass400.97
IUPAC Name3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc(C(F)(F)F)c2)N1c1ccc(Br)cc1
InChIInChI=1S/C16H11BrF3NOS/c17-12-4-6-13(7-5-12)21-14(22)9-23-15(21)10-2-1-3-11(8-10)16(18,19)20/h1-8,15H,9H2
InChIKeyCNNSLGYSRUFKLV-UHFFFAOYSA-N
XLogP5.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.24
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 5194518) is 3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is O=C1CSC(c2cccc(C(F)(F)F)c2)N1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
The InChIKey is CNNSLGYSRUFKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF3NOS/c17-12-4-6-13(7-5-12)21-14(22)9-23-15(21)10-2-1-3-11(8-10)16(18,19)20/h1-8,15H,9H2.
What are the key properties of 3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?
3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 402.24 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 5194518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).