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

C26H28N4O3S — CID 3997166

IUPAC6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCCOc3cc(C)cc(C)c3)cc2)C(=O)N=C2SC(CC(C)C)=NN21
InChIInChI=1S/C26H28N4O3S/c1-16(2)11-23-29-30-24(27)22(25(31)28-26(30)34-23)15-19-5-7-20(8-6-19)32-9-10-33-21-13-17(3)12-18(4)14-21/h5-8,12-16,27H,9-11H2,1-4H3/b22-15?,27-24+
InChIKeyJMIWBHOYFBVRGZ-DTECXDTPSA-N
MW476.60 g/mol
LogP5.43
Rot. Bonds8

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

6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3997166) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3997166
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCCOc3cc(C)cc(C)c3)cc2)C(=O)N=C2SC(CC(C)C)=NN21
InChIInChI=1S/C26H28N4O3S/c1-16(2)11-23-29-30-24(27)22(25(31)28-26(30)34-23)15-19-5-7-20(8-6-19)32-9-10-33-21-13-17(3)12-18(4)14-21/h5-8,12-16,27H,9-11H2,1-4H3/b22-15?,27-24+
InChIKeyJMIWBHOYFBVRGZ-DTECXDTPSA-N
XLogP5.43
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.43
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)-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
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)-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
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
5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2912323
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-(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-nitrophenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2916555
(6Z)-5-imino-2-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5453813
(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
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
5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 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) is 6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCOc3cc(C)cc(C)c3)cc2)C(=O)N=C2SC(CC(C)C)=NN21.
What is the InChIKey of 6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JMIWBHOYFBVRGZ-DTECXDTPSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-16(2)11-23-29-30-24(27)22(25(31)28-26(30)34-23)15-19-5-7-20(8-6-19)32-9-10-33-21-13-17(3)12-18(4)14-21/h5-8,12-16,27H,9-11H2,1-4H3/b22-15?,27-24+.
What are the key properties of 6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 476.60 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3997166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).