(6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C23H22N4O3S — CID 46498336

IUPAC(6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccccc2OCCOc2ccc(C)cc2)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C23H22N4O3S/c1-3-20-26-27-21(24)18(22(28)25-23(27)31-20)14-16-6-4-5-7-19(16)30-13-12-29-17-10-8-15(2)9-11-17/h4-11,14,24H,3,12-13H2,1-2H3/b18-14-,24-21-
InChIKeyJPZZPWYIOXKZBU-KKBRHZNGSA-N
MW434.52 g/mol
LogP4.48
Rot. Bonds7

About (6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46498336) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is (6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46498336
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name(6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccccc2OCCOc2ccc(C)cc2)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C23H22N4O3S/c1-3-20-26-27-21(24)18(22(28)25-23(27)31-20)14-16-6-4-5-7-19(16)30-13-12-29-17-10-8-15(2)9-11-17/h4-11,14,24H,3,12-13H2,1-2H3/b18-14-,24-21-
InChIKeyJPZZPWYIOXKZBU-KKBRHZNGSA-N
XLogP4.48
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-2-ethyl-5-imino-6-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6523146
2-ethyl-5-imino-6-[[4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5202181
(6Z)-2-ethyl-5-imino-6-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6518443
2-ethyl-5-imino-6-[[3-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3606621
(6E)-6-[[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46742081
(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 7263282
(6Z)-6-[[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 41029301
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6057016
2-ethyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007046
2-ethyl-5-imino-6-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2916555
(6E)-6-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6385467
(6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 11838895

Frequently Asked Questions

What is the IUPAC name of (6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46498336) is (6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccccc2OCCOc2ccc(C)cc2)/C(=O)N=C2SC(CC)=NN2/1.
What is the InChIKey of (6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JPZZPWYIOXKZBU-KKBRHZNGSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-3-20-26-27-21(24)18(22(28)25-23(27)31-20)14-16-6-4-5-7-19(16)30-13-12-29-17-10-8-15(2)9-11-17/h4-11,14,24H,3,12-13H2,1-2H3/b18-14-,24-21-.
What are the key properties of (6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 434.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-ethyl-5-imino-6-[[2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46498336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).