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

C25H17ClN4O2S — CID 2278005

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

(6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2278005) has the molecular formula C25H17ClN4O2S and a molecular weight of 472.96 g/mol. Its IUPAC name is (6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2278005
• Molecular Formula: C25H17ClN4O2S
• Molecular Weight: 472.96 g/mol
• Exact Mass: 472.08
• IUPAC Name: (6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCc3ccccc3Cl)cc2)/C(=O)N=C2SC(c3ccccc3)=NN2/1
• InChI: InChI=1S/C25H17ClN4O2S/c26-21-9-5-4-8-18(21)15-32-19-12-10-16(11-13-19)14-20-22(27)30-25(28-23(20)31)33-24(29-30)17-6-2-1-3-7-17/h1-14,27H,15H2/b20-14-,27-22-
• InChIKey: IVOJHSSIECAVCT-AYYXRDHQSA-N
• XLogP: 5.59
• TPSA: 78.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.96
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2278005) is (6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCc3ccccc3Cl)cc2)/C(=O)N=C2SC(c3ccccc3)=NN2/1.

What is the InChIKey of (6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is IVOJHSSIECAVCT-AYYXRDHQSA-N. The full InChI is InChI=1S/C25H17ClN4O2S/c26-21-9-5-4-8-18(21)15-32-19-12-10-16(11-13-19)14-20-22(27)30-25(28-23(20)31)33-24(29-30)17-6-2-1-3-7-17/h1-14,27H,15H2/b20-14-,27-22-.

What are the key properties of (6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 472.96 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2278005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).