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

C22H20N4O2S — CID 6374342

IUPAC(6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OC(C)c3ccccc3)cc2)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C22H20N4O2S/c1-3-19-25-26-20(23)18(21(27)24-22(26)29-19)13-15-9-11-17(12-10-15)28-14(2)16-7-5-4-6-8-16/h4-14,23H,3H2,1-2H3/b18-13+,23-20-
InChIKeyVJQFORICOCHVDZ-CPBANKOLSA-N
MW404.50 g/mol
LogP4.86
Rot. Bonds5

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

(6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6374342) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is (6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID6374342
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name(6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccc(OC(C)c3ccccc3)cc2)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C22H20N4O2S/c1-3-19-25-26-20(23)18(21(27)24-22(26)29-19)13-15-9-11-17(12-10-15)28-14(2)16-7-5-4-6-8-16/h4-14,23H,3H2,1-2H3/b18-13+,23-20-
InChIKeyVJQFORICOCHVDZ-CPBANKOLSA-N
XLogP4.86
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56726916
(6E)-5-imino-2-methylsulfonyl-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252338
2-ethyl-5-imino-6-[(4-methoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 921515
2-ethyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007046
(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
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-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2916555
6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3997166
(6Z)-6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499110
6-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1386007
(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

Frequently Asked Questions

What is the IUPAC name of (6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6374342) is (6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OC(C)c3ccccc3)cc2)/C(=O)N=C2SC(CC)=NN2/1.
What is the InChIKey of (6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is VJQFORICOCHVDZ-CPBANKOLSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-3-19-25-26-20(23)18(21(27)24-22(26)29-19)13-15-9-11-17(12-10-15)28-14(2)16-7-5-4-6-8-16/h4-14,23H,3H2,1-2H3/b18-13+,23-20-.
What are the key properties of (6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 404.50 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6374342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).