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

C20H19N5O3S2 — CID 46252580

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

(6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252580) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is (6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46252580
• Molecular Formula: C20H19N5O3S2
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.09
• IUPAC Name: (6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(C)n(-c3cccc(C)c3)c2C)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C20H19N5O3S2/c1-11-6-5-7-15(8-11)24-12(2)9-14(13(24)3)10-16-17(21)25-19(22-18(16)26)29-20(23-25)30(4,27)28/h5-10,21H,1-4H3/b16-10+,21-17-
• InChIKey: AUJFOCOSONIOLB-CGJQJJPJSA-N
• XLogP: 3.02
• TPSA: 107.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252580) is (6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(C)n(-c3cccc(C)c3)c2C)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

What is the InChIKey of (6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is AUJFOCOSONIOLB-CGJQJJPJSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c1-11-6-5-7-15(8-11)24-12(2)9-14(13(24)3)10-16-17(21)25-19(22-18(16)26)29-20(23-25)30(4,27)28/h5-10,21H,1-4H3/b16-10+,21-17-.

What are the key properties of (6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 441.54 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).