4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one

C20H13F3N2O2S — CID 173318411

IUPAC4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one
SMILESO=c1sc(C=C2C=Nc3ccccc32)c(O)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H13F3N2O2S/c21-20(22,23)14-7-5-12(6-8-14)11-25-18(26)17(28-19(25)27)9-13-10-24-16-4-2-1-3-15(13)16/h1-10,26H,11H2
InChIKeyXBWLOVDWWWMEIP-UHFFFAOYSA-N
MW402.40 g/mol
LogP4.94
Rot. Bonds3

About 4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one

4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one (PubChem CID 173318411) has the molecular formula C20H13F3N2O2S and a molecular weight of 402.40 g/mol. Its IUPAC name is 4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one
PubChem CID173318411
Molecular FormulaC20H13F3N2O2S
Molecular Weight402.40 g/mol
Exact Mass402.06
IUPAC Name4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one
SMILESO=c1sc(C=C2C=Nc3ccccc32)c(O)n1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H13F3N2O2S/c21-20(22,23)14-7-5-12(6-8-14)11-25-18(26)17(28-19(25)27)9-13-10-24-16-4-2-1-3-15(13)16/h1-10,26H,11H2
InChIKeyXBWLOVDWWWMEIP-UHFFFAOYSA-N
XLogP4.94
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one (CID 173318411) is 4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one is O=c1sc(C=C2C=Nc3ccccc32)c(O)n1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one?
The InChIKey is XBWLOVDWWWMEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O2S/c21-20(22,23)14-7-5-12(6-8-14)11-25-18(26)17(28-19(25)27)9-13-10-24-16-4-2-1-3-15(13)16/h1-10,26H,11H2.
What are the key properties of 4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one?
4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one has a molecular weight of 402.40 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(indol-3-ylidenemethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 173318411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).