(6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H24N4O3S — CID 6161524

IUPAC(6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCCOc3c(C)cccc3C)cc2)/C(=O)N=C2SC(C)=NN2/1
InChIInChI=1S/C24H24N4O3S/c1-15-6-4-7-16(2)21(15)31-13-5-12-30-19-10-8-18(9-11-19)14-20-22(25)28-24(26-23(20)29)32-17(3)27-28/h4,6-11,14,25H,5,12-13H2,1-3H3/b20-14-,25-22-
InChIKeyDWYZZRYCHMUKRZ-UDGIJHFQSA-N
MW448.55 g/mol
LogP4.79
Rot. Bonds7

About (6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6161524) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID6161524
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCCOc3c(C)cccc3C)cc2)/C(=O)N=C2SC(C)=NN2/1
InChIInChI=1S/C24H24N4O3S/c1-15-6-4-7-16(2)21(15)31-13-5-12-30-19-10-8-18(9-11-19)14-20-22(25)28-24(26-23(20)29)32-17(3)27-28/h4,6-11,14,25H,5,12-13H2,1-3H3/b20-14-,25-22-
InChIKeyDWYZZRYCHMUKRZ-UDGIJHFQSA-N
XLogP4.79
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.79
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

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
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
(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
(6E)-5-imino-2-methylsulfonyl-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252443
(6E)-5-imino-6-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5292779
2-ethyl-5-imino-6-[[4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5202181
(6E)-5-imino-6-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-(2-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6161497
5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3138730
5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995
(6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252485
(6E)-5-imino-6-[[4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252329
5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3810226

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (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) is (6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCCOc3c(C)cccc3C)cc2)/C(=O)N=C2SC(C)=NN2/1.
What is the InChIKey of (6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is DWYZZRYCHMUKRZ-UDGIJHFQSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-15-6-4-7-16(2)21(15)31-13-5-12-30-19-10-8-18(9-11-19)14-20-22(25)28-24(26-23(20)29)32-17(3)27-28/h4,6-11,14,25H,5,12-13H2,1-3H3/b20-14-,25-22-.
What are the key properties of (6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 448.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]phenyl]methylidene]-5-imino-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6161524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).