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

C25H20N6O3S — CID 46253152

IUPAC(6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)/C(=O)N=C2SC(C(CC)c3ccccc3)=NN2/1
InChIInChI=1S/C25H20N6O3S/c1-2-20(16-7-4-3-5-8-16)24-28-30-22(26)21(23(32)27-25(30)35-24)15-19-9-6-14-29(19)17-10-12-18(13-11-17)31(33)34/h3-15,20,26H,2H2,1H3/b21-15+,26-22-
InChIKeyJIUVIJMHZLWIOL-ARYDLQRESA-N
MW484.54 g/mol
LogP5.20
Rot. Bonds6

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

(6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46253152) has the molecular formula C25H20N6O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is (6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID46253152
Molecular FormulaC25H20N6O3S
Molecular Weight484.54 g/mol
Exact Mass484.13
IUPAC Name(6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)/C(=O)N=C2SC(C(CC)c3ccccc3)=NN2/1
InChIInChI=1S/C25H20N6O3S/c1-2-20(16-7-4-3-5-8-16)24-28-30-22(26)21(23(32)27-25(30)35-24)15-19-9-6-14-29(19)17-10-12-18(13-11-17)31(33)34/h3-15,20,26H,2H2,1H3/b21-15+,26-22-
InChIKeyJIUVIJMHZLWIOL-ARYDLQRESA-N
XLogP5.20
TPSA116.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of (6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46253152) is (6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)/C(=O)N=C2SC(C(CC)c3ccccc3)=NN2/1.
What is the InChIKey of (6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is JIUVIJMHZLWIOL-ARYDLQRESA-N. The full InChI is InChI=1S/C25H20N6O3S/c1-2-20(16-7-4-3-5-8-16)24-28-30-22(26)21(23(32)27-25(30)35-24)15-19-9-6-14-29(19)17-10-12-18(13-11-17)31(33)34/h3-15,20,26H,2H2,1H3/b21-15+,26-22-.
What are the key properties of (6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 484.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-(1-phenylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46253152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).