6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C25H26N4O3S — CID 3963008

IUPAC6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCCOc3c(C)cccc3C)cc2)C(=O)N=C2SC(C(C)C)=NN21
InChIInChI=1S/C25H26N4O3S/c1-15(2)24-28-29-22(26)20(23(30)27-25(29)33-24)14-18-8-10-19(11-9-18)31-12-13-32-21-16(3)6-5-7-17(21)4/h5-11,14-15,26H,12-13H2,1-4H3/b20-14?,26-22+
InChIKeyDRXZAIURMJQJMX-SKRDRJEOSA-N
MW462.58 g/mol
LogP5.04
Rot. Bonds7

About 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3963008) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3963008
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCCOc3c(C)cccc3C)cc2)C(=O)N=C2SC(C(C)C)=NN21
InChIInChI=1S/C25H26N4O3S/c1-15(2)24-28-29-22(26)20(23(30)27-25(29)33-24)14-18-8-10-19(11-9-18)31-12-13-32-21-16(3)6-5-7-17(21)4/h5-11,14-15,26H,12-13H2,1-4H3/b20-14?,26-22+
InChIKeyDRXZAIURMJQJMX-SKRDRJEOSA-N
XLogP5.04
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.04
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

5-imino-6-[[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892472
6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3263328
6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4602137
(6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6161524
6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4138251
(6Z)-6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6153230
5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3725791
(6Z)-5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5292522
6-[[3-chloro-5-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3360689
(6Z)-6-[(4-fluorophenyl)methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5410235
6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3391747
5-imino-6-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3603091

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3963008) is 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCOc3c(C)cccc3C)cc2)C(=O)N=C2SC(C(C)C)=NN21.
What is the InChIKey of 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is DRXZAIURMJQJMX-SKRDRJEOSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-15(2)24-28-29-22(26)20(23(30)27-25(29)33-24)14-18-8-10-19(11-9-18)31-12-13-32-21-16(3)6-5-7-17(21)4/h5-11,14-15,26H,12-13H2,1-4H3/b20-14?,26-22+.
What are the key properties of 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 462.58 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3963008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).