2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C15H10N6O4S2 — CID 46264578

About 2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46264578) has the molecular formula C15H10N6O4S2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 46264578
• Molecular Formula: C15H10N6O4S2
• Molecular Weight: 402.42 g/mol
• Exact Mass: 402.02
• IUPAC Name: 2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• SMILES: Cc1nn2c(=O)cc(CSc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)nc2s1
• InChI: InChI=1S/C15H10N6O4S2/c1-8-19-20-12(22)6-10(16-14(20)27-8)7-26-15-18-17-13(25-15)9-2-4-11(5-3-9)21(23)24/h2-6H,7H2,1H3
• InChIKey: SPYMLPSEMMHGML-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 129.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.42
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46264578) is 2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1nn2c(=O)cc(CSc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)nc2s1.

What is the InChIKey of 2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is SPYMLPSEMMHGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O4S2/c1-8-19-20-12(22)6-10(16-14(20)27-8)7-26-15-18-17-13(25-15)9-2-4-11(5-3-9)21(23)24/h2-6H,7H2,1H3.

What are the key properties of 2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 402.42 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-7-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46264578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).