5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one

C21H15ClF3N3OS2 — CID 67240123

IUPAC5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one
SMILESCCSC1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1
InChIInChI=1S/C21H15ClF3N3OS2/c1-2-30-20-27-19(29)18(31-20)8-12-3-6-17-14(7-12)10-26-28(17)11-13-4-5-15(22)9-16(13)21(23,24)25/h3-10H,2,11H2,1H3
InChIKeyQSPZDGDOCAZMDI-UHFFFAOYSA-N
MW481.95 g/mol
LogP6.48
Rot. Bonds4

About 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one (PubChem CID 67240123) has the molecular formula C21H15ClF3N3OS2 and a molecular weight of 481.95 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one
PubChem CID67240123
Molecular FormulaC21H15ClF3N3OS2
Molecular Weight481.95 g/mol
Exact Mass481.03
IUPAC Name5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one
SMILESCCSC1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1
InChIInChI=1S/C21H15ClF3N3OS2/c1-2-30-20-27-19(29)18(31-20)8-12-3-6-17-14(7-12)10-26-28(17)11-13-4-5-15(22)9-16(13)21(23,24)25/h3-10H,2,11H2,1H3
InChIKeyQSPZDGDOCAZMDI-UHFFFAOYSA-N
XLogP6.48
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.95
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one?
The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one (CID 67240123) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one?
The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one is CCSC1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1.
What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one?
The InChIKey is QSPZDGDOCAZMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N3OS2/c1-2-30-20-27-19(29)18(31-20)8-12-3-6-17-14(7-12)10-26-28(17)11-13-4-5-15(22)9-16(13)21(23,24)25/h3-10H,2,11H2,1H3.
What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one?
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one has a molecular weight of 481.95 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-ethylsulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 67240123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).