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

C15H13N5O3S — CID 886594

IUPAC5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N=C2SC(CCC)=NN21
InChIInChI=1S/C15H13N5O3S/c1-2-4-12-18-19-13(16)11(14(21)17-15(19)24-12)8-9-5-3-6-10(7-9)20(22)23/h3,5-8,16H,2,4H2,1H3/b11-8?,16-13+
InChIKeyUCPGHAPQJJAHBJ-JDVSZHNISA-N
MW343.37 g/mol
LogP3.01
Rot. Bonds4

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

5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 886594) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is 5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID886594
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC Name5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N=C2SC(CCC)=NN21
InChIInChI=1S/C15H13N5O3S/c1-2-4-12-18-19-13(16)11(14(21)17-15(19)24-12)8-9-5-3-6-10(7-9)20(22)23/h3,5-8,16H,2,4H2,1H3/b11-8?,16-13+
InChIKeyUCPGHAPQJJAHBJ-JDVSZHNISA-N
XLogP3.01
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.01
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': '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

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
6-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4107871
2-ethyl-5-imino-6-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2916555
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
(6Z)-6-[(2,4-dichlorophenyl)methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56688969
6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3450507
5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892553
(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
(6E)-5-imino-6-[[3-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 92968727
(6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6078986
(6E)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6391959
6-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2892434

Frequently Asked Questions

What is the IUPAC name of 5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 886594) is 5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N=C2SC(CCC)=NN21.
What is the InChIKey of 5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is UCPGHAPQJJAHBJ-JDVSZHNISA-N. The full InChI is InChI=1S/C15H13N5O3S/c1-2-4-12-18-19-13(16)11(14(21)17-15(19)24-12)8-9-5-3-6-10(7-9)20(22)23/h3,5-8,16H,2,4H2,1H3/b11-8?,16-13+.
What are the key properties of 5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 343.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-[(3-nitrophenyl)methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 886594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).