5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18F3N3O2S2 — CID 174680661

IUPAC5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(O)c1ccc(Cn2ncc3cc(C=C4SC(=S)NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N3O2S2/c1-21(2,30)15-5-4-13(16(9-15)22(23,24)25)11-28-17-6-3-12(7-14(17)10-26-28)8-18-19(29)27-20(31)32-18/h3-10,30H,11H2,1-2H3,(H,27,29,31)
InChIKeyISCBBWPPVRBXOD-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.82
Rot. Bonds4

About 5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 174680661) has the molecular formula C22H18F3N3O2S2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID174680661
Molecular FormulaC22H18F3N3O2S2
Molecular Weight477.53 g/mol
Exact Mass477.08
IUPAC Name5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)(O)c1ccc(Cn2ncc3cc(C=C4SC(=S)NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N3O2S2/c1-21(2,30)15-5-4-13(16(9-15)22(23,24)25)11-28-17-6-3-12(7-14(17)10-26-28)8-18-19(29)27-20(31)32-18/h3-10,30H,11H2,1-2H3,(H,27,29,31)
InChIKeyISCBBWPPVRBXOD-UHFFFAOYSA-N
XLogP4.82
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 86656521
5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86659667
2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
CID 67240527
4-[(5Z)-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperazine-1-carboxylic acid
CID 67240108
(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86659610
4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
CID 86659687
(5Z)-2-[2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
CID 67240887
2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 58530630
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R,4R)-4-hydroxypyrrolidin-3-yl]imino-1,3-thiazolidin-4-one
CID 137098355
2-[4-(indazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]propan-2-ol
CID 141303420
3-[(1S,5R)-8-azatricyclo[3.2.1.03,8]octan-3-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123209645
2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide
CID 53356016

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 174680661) is 5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)(O)c1ccc(Cn2ncc3cc(C=C4SC(=S)NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ISCBBWPPVRBXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S2/c1-21(2,30)15-5-4-13(16(9-15)22(23,24)25)11-28-17-6-3-12(7-14(17)10-26-28)8-18-19(29)27-20(31)32-18/h3-10,30H,11H2,1-2H3,(H,27,29,31).
What are the key properties of 5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 477.53 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 174680661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).