(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one

C25H19F6N5O2S — CID 58311540

IUPAC(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one
SMILESO=C1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CCN1
InChIInChI=1S/C25H19F6N5O2S/c26-24(27,28)17-3-2-15(18(11-17)25(29,30)31)13-36-19-4-1-14(9-16(19)12-33-36)10-20-22(38)34-23(39-20)35-7-5-21(37)32-6-8-35/h1-4,9-12H,5-8,13H2,(H,32,37)/b20-10-
InChIKeyKBFXKIVODSKMNE-JMIUGGIZSA-N
MW567.52 g/mol
LogP4.91
Rot. Bonds3

About (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one (PubChem CID 58311540) has the molecular formula C25H19F6N5O2S and a molecular weight of 567.52 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one
PubChem CID58311540
Molecular FormulaC25H19F6N5O2S
Molecular Weight567.52 g/mol
Exact Mass567.12
IUPAC Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one
SMILESO=C1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CCN1
InChIInChI=1S/C25H19F6N5O2S/c26-24(27,28)17-3-2-15(18(11-17)25(29,30)31)13-36-19-4-1-14(9-16(19)12-33-36)10-20-22(38)34-23(39-20)35-7-5-21(37)32-6-8-35/h1-4,9-12H,5-8,13H2,(H,32,37)/b20-10-
InChIKeyKBFXKIVODSKMNE-JMIUGGIZSA-N
XLogP4.91
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one (CID 58311540) is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one is O=C1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)CCN1.
What is the InChIKey of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one?
The InChIKey is KBFXKIVODSKMNE-JMIUGGIZSA-N. The full InChI is InChI=1S/C25H19F6N5O2S/c26-24(27,28)17-3-2-15(18(11-17)25(29,30)31)13-36-19-4-1-14(9-16(19)12-33-36)10-20-22(38)34-23(39-20)35-7-5-21(37)32-6-8-35/h1-4,9-12H,5-8,13H2,(H,32,37)/b20-10-.
What are the key properties of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one has a molecular weight of 567.52 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 58311540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).