5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C20H16N4O2S — CID 1007087

IUPAC5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OC)cc2)C(=O)N=C2SC(c3ccc(C)cc3)=NN21
InChIInChI=1S/C20H16N4O2S/c1-12-3-7-14(8-4-12)19-23-24-17(21)16(18(25)22-20(24)27-19)11-13-5-9-15(26-2)10-6-13/h3-11,21H,1-2H3/b16-11?,21-17+
InChIKeyAIFUWLADNPDUNB-PFCJOUCZSA-N
MW376.44 g/mol
LogP3.67
Rot. Bonds3

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

5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 1007087) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID1007087
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OC)cc2)C(=O)N=C2SC(c3ccc(C)cc3)=NN21
InChIInChI=1S/C20H16N4O2S/c1-12-3-7-14(8-4-12)19-23-24-17(21)16(18(25)22-20(24)27-19)11-13-5-9-15(26-2)10-6-13/h3-11,21H,1-2H3/b16-11?,21-17+
InChIKeyAIFUWLADNPDUNB-PFCJOUCZSA-N
XLogP3.67
TPSA78.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-imino-2-(4-methylphenyl)-6-[[4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2900995
(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
2-ethyl-5-imino-6-[(4-methoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 921515
2-(1,3-benzodioxol-5-yl)-5-imino-6-[(4-methylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3632305
[4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
CID 3559973
(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
(6Z)-5-imino-2-phenyl-6-[(4-propan-2-ylphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278421
6-benzylidene-5-imino-2-(3-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 847136
(6Z)-5-imino-6-[[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2277727
(6Z)-6-[[3,5-dichloro-4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6312953
2-ethyl-5-imino-6-[[4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5202181
[4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] methanesulfonate
CID 2003441

Frequently Asked Questions

What is the IUPAC name of 5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 1007087) is 5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OC)cc2)C(=O)N=C2SC(c3ccc(C)cc3)=NN21.
What is the InChIKey of 5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is AIFUWLADNPDUNB-PFCJOUCZSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-12-3-7-14(8-4-12)19-23-24-17(21)16(18(25)22-20(24)27-19)11-13-5-9-15(26-2)10-6-13/h3-11,21H,1-2H3/b16-11?,21-17+.
What are the key properties of 5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 376.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 1007087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).