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

C24H24N4O4S — CID 3725791

IUPAC5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCCOc3ccccc3)c(OC)c2)C(=O)N=C2SC(C(C)C)=NN21
InChIInChI=1S/C24H24N4O4S/c1-15(2)23-27-28-21(25)18(22(29)26-24(28)33-23)13-16-9-10-19(20(14-16)30-3)32-12-11-31-17-7-5-4-6-8-17/h4-10,13-15,25H,11-12H2,1-3H3/b18-13?,25-21+
InChIKeyPVUDYSUQKRFLLA-UUJLZLRGSA-N
MW464.55 g/mol
LogP4.43
Rot. Bonds8

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

5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3725791) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3725791
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCCOc3ccccc3)c(OC)c2)C(=O)N=C2SC(C(C)C)=NN21
InChIInChI=1S/C24H24N4O4S/c1-15(2)23-27-28-21(25)18(22(29)26-24(28)33-23)13-16-9-10-19(20(14-16)30-3)32-12-11-31-17-7-5-4-6-8-17/h4-10,13-15,25H,11-12H2,1-3H3/b18-13?,25-21+
InChIKeyPVUDYSUQKRFLLA-UUJLZLRGSA-N
XLogP4.43
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-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
5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3138730
(6Z)-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6185846
(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
(6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46742061
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
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
(6Z)-2-benzyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6188096
(6Z)-6-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499085
(6Z)-5-imino-6-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499146
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-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 5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 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) is 5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCOc3ccccc3)c(OC)c2)C(=O)N=C2SC(C(C)C)=NN21.
What is the InChIKey of 5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is PVUDYSUQKRFLLA-UUJLZLRGSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-15(2)23-27-28-21(25)18(22(29)26-24(28)33-23)13-16-9-10-19(20(14-16)30-3)32-12-11-31-17-7-5-4-6-8-17/h4-10,13-15,25H,11-12H2,1-3H3/b18-13?,25-21+.
What are the key properties of 5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 464.55 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3725791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).