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

C16H16N4O3S — CID 7263282

IUPAC(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cc(OC)ccc2OC)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C16H16N4O3S/c1-4-13-19-20-14(17)11(15(21)18-16(20)24-13)8-9-7-10(22-2)5-6-12(9)23-3/h5-8,17H,4H2,1-3H3/b11-8+,17-14-
InChIKeyXNQSSUNGGNBRLU-RBDUDSBRSA-N
MW344.40 g/mol
LogP2.73
Rot. Bonds4

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

(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 7263282) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID7263282
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cc(OC)ccc2OC)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C16H16N4O3S/c1-4-13-19-20-14(17)11(15(21)18-16(20)24-13)8-9-7-10(22-2)5-6-12(9)23-3/h5-8,17H,4H2,1-3H3/b11-8+,17-14-
InChIKeyXNQSSUNGGNBRLU-RBDUDSBRSA-N
XLogP2.73
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.73
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-5-imino-6-[(4-methoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 921515
(6E)-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6147472
(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
(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
(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-butyl-6-[[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3805582
(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-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5202181
5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892553
(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
2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3851722

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 7263282) is (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(OC)ccc2OC)/C(=O)N=C2SC(CC)=NN2/1.
What is the InChIKey of (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is XNQSSUNGGNBRLU-RBDUDSBRSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-4-13-19-20-14(17)11(15(21)18-16(20)24-13)8-9-7-10(22-2)5-6-12(9)23-3/h5-8,17H,4H2,1-3H3/b11-8+,17-14-.
What are the key properties of (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 344.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[(2,5-dimethoxyphenyl)methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 7263282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).