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

C24H15ClN6O4S — CID 3727687

About 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

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 (PubChem CID 3727687) has the molecular formula C24H15ClN6O4S and a molecular weight of 518.94 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 3727687
• Molecular Formula: C24H15ClN6O4S
• Molecular Weight: 518.94 g/mol
• Exact Mass: 518.06
• IUPAC Name: 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
• SMILES: [H]/N=C1\C(=Cc2ccc(OCc3ccccc3[N+](=O)[O-])c(Cl)c2)C(=O)N=C2SC(c3cccnc3)=NN21
• InChI: InChI=1S/C24H15ClN6O4S/c25-18-11-14(7-8-20(18)35-13-16-4-1-2-6-19(16)31(33)34)10-17-21(26)30-24(28-22(17)32)36-23(29-30)15-5-3-9-27-12-15/h1-12,26H,13H2/b17-10?,26-21+
• InChIKey: IISLVVDVMMINHG-BAKLKUPCSA-N
• XLogP: 4.89
• TPSA: 134.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.94
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [H]/N=C1\C(=Cc2ccc(OCc3ccccc3[N+](=O)[O-])c(Cl)c2)C(=O)N=C2SC(c3cccnc3)=NN21.

What is the InChIKey of 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?

The InChIKey is IISLVVDVMMINHG-BAKLKUPCSA-N. The full InChI is InChI=1S/C24H15ClN6O4S/c25-18-11-14(7-8-20(18)35-13-16-4-1-2-6-19(16)31(33)34)10-17-21(26)30-24(28-22(17)32)36-23(29-30)15-5-3-9-27-12-15/h1-12,26H,13H2/b17-10?,26-21+.

What are the key properties of 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?

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 has a molecular weight of 518.94 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 3727687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).