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

C23H21N5O4S — CID 2912323

IUPAC5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C(=O)N=C2SC(CC(C)C)=NN21
InChIInChI=1S/C23H21N5O4S/c1-14(2)11-20-26-27-21(24)18(22(29)25-23(27)33-20)12-15-7-9-17(10-8-15)32-13-16-5-3-4-6-19(16)28(30)31/h3-10,12,14,24H,11,13H2,1-2H3/b18-12?,24-21+
InChIKeyAKQIDUNOHASECN-HIPIKFPISA-N
MW463.52 g/mol
LogP4.84
Rot. Bonds7

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

5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2912323) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is 5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID2912323
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C(=O)N=C2SC(CC(C)C)=NN21
InChIInChI=1S/C23H21N5O4S/c1-14(2)11-20-26-27-21(24)18(22(29)25-23(27)33-20)12-15-7-9-17(10-8-15)32-13-16-5-3-4-6-19(16)28(30)31/h3-10,12,14,24H,11,13H2,1-2H3/b18-12?,24-21+
InChIKeyAKQIDUNOHASECN-HIPIKFPISA-N
XLogP4.84
TPSA121.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.84
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

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
2-ethyl-5-imino-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1007046
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)-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
(6Z)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727892
(6E)-2-ethyl-5-imino-6-[[4-(1-phenylethoxy)phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6374342
(6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2278005
(6Z)-5-imino-2-methyl-6-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1007221
2-ethyl-5-imino-6-[[4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5202181
6-[[3-chloro-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3727687
5-imino-6-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-(trifluoromethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 2898782
(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

Frequently Asked Questions

What is the IUPAC name of 5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2912323) is 5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCc3ccccc3[N+](=O)[O-])cc2)C(=O)N=C2SC(CC(C)C)=NN21.
What is the InChIKey of 5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is AKQIDUNOHASECN-HIPIKFPISA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-14(2)11-20-26-27-21(24)18(22(29)25-23(27)33-20)12-15-7-9-17(10-8-15)32-13-16-5-3-4-6-19(16)28(30)31/h3-10,12,14,24H,11,13H2,1-2H3/b18-12?,24-21+.
What are the key properties of 5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 463.52 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-2-(2-methylpropyl)-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2912323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).