(5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C20H20FN5OS2 — CID 87515658

IUPAC(5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCCN(c2cncc(-c3cc(/C=C4/SC(=S)NC4=O)ccc3F)n2)CC1
InChIInChI=1S/C20H20FN5OS2/c1-25-5-2-6-26(8-7-25)18-12-22-11-16(23-18)14-9-13(3-4-15(14)21)10-17-19(27)24-20(28)29-17/h3-4,9-12H,2,5-8H2,1H3,(H,24,27,28)/b17-10+
InChIKeyGLOLIPPVXVFWFF-LICLKQGHSA-N
MW429.55 g/mol
LogP2.91
Rot. Bonds3

About (5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87515658) has the molecular formula C20H20FN5OS2 and a molecular weight of 429.55 g/mol. Its IUPAC name is (5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87515658
Molecular FormulaC20H20FN5OS2
Molecular Weight429.55 g/mol
Exact Mass429.11
IUPAC Name(5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCCN(c2cncc(-c3cc(/C=C4/SC(=S)NC4=O)ccc3F)n2)CC1
InChIInChI=1S/C20H20FN5OS2/c1-25-5-2-6-26(8-7-25)18-12-22-11-16(23-18)14-9-13(3-4-15(14)21)10-17-19(27)24-20(28)29-17/h3-4,9-12H,2,5-8H2,1H3,(H,24,27,28)/b17-10+
InChIKeyGLOLIPPVXVFWFF-LICLKQGHSA-N
XLogP2.91
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87515658) is (5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCCN(c2cncc(-c3cc(/C=C4/SC(=S)NC4=O)ccc3F)n2)CC1.
What is the InChIKey of (5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is GLOLIPPVXVFWFF-LICLKQGHSA-N. The full InChI is InChI=1S/C20H20FN5OS2/c1-25-5-2-6-26(8-7-25)18-12-22-11-16(23-18)14-9-13(3-4-15(14)21)10-17-19(27)24-20(28)29-17/h3-4,9-12H,2,5-8H2,1H3,(H,24,27,28)/b17-10+.
What are the key properties of (5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 429.55 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-fluoro-3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87515658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).