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

C23H15N5O4S — CID 3594706

IUPAC5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(c3ccc(C)cc3)=NN21
InChIInChI=1S/C23H15N5O4S/c1-13-2-4-15(5-3-13)22-26-27-20(24)18(21(29)25-23(27)33-22)12-17-10-11-19(32-17)14-6-8-16(9-7-14)28(30)31/h2-12,24H,1H3/b18-12?,24-20+
InChIKeyYVRQBVKOUXILBO-PDSTUIABSA-N
MW457.47 g/mol
LogP4.83
Rot. Bonds4

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

5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3594706) has the molecular formula C23H15N5O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is 5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID3594706
Molecular FormulaC23H15N5O4S
Molecular Weight457.47 g/mol
Exact Mass457.08
IUPAC Name5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(c3ccc(C)cc3)=NN21
InChIInChI=1S/C23H15N5O4S/c1-13-2-4-15(5-3-13)22-26-27-20(24)18(21(29)25-23(27)33-22)12-17-10-11-19(32-17)14-6-8-16(9-7-14)28(30)31/h2-12,24H,1H3/b18-12?,24-20+
InChIKeyYVRQBVKOUXILBO-PDSTUIABSA-N
XLogP4.83
TPSA125.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.83
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(Z)-(5-imino-7-oxo-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]furan-2-yl]benzoate
CID 2277532
(6Z)-5-imino-6-[(5-phenylfuran-2-yl)methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2024061
(6E)-2-ethyl-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254885
(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260007
6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2890108
(6E)-5-imino-2-(4-methylpiperidin-1-yl)-6-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46260196
2-butyl-5-imino-6-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2903073
(6E)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-pentyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254900
ethyl 4-[5-[(Z)-[5-imino-2-(2-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]furan-2-yl]benzoate
CID 2184001
(6Z)-5-imino-6-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5349755
6-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892743
(6E)-2-(1-adamantyl)-5-imino-6-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254990

Frequently Asked Questions

What is the IUPAC name of 5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3594706) is 5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N=C2SC(c3ccc(C)cc3)=NN21.
What is the InChIKey of 5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is YVRQBVKOUXILBO-PDSTUIABSA-N. The full InChI is InChI=1S/C23H15N5O4S/c1-13-2-4-15(5-3-13)22-26-27-20(24)18(21(29)25-23(27)33-22)12-17-10-11-19(32-17)14-6-8-16(9-7-14)28(30)31/h2-12,24H,1H3/b18-12?,24-20+.
What are the key properties of 5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 457.47 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-2-(4-methylphenyl)-6-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3594706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).