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

C30H28N4O4S — CID 6253917

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

(6Z)-2-benzyl-6-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6253917) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is (6Z)-2-benzyl-6-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-2-benzyl-6-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6253917
• Molecular Formula: C30H28N4O4S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.18
• IUPAC Name: (6Z)-2-benzyl-6-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCCOc3ccccc3C)c(OCC)c2)/C(=O)N=C2SC(Cc3ccccc3)=NN2/1
• InChI: InChI=1S/C30H28N4O4S/c1-3-36-26-18-22(13-14-25(26)38-16-15-37-24-12-8-7-9-20(24)2)17-23-28(31)34-30(32-29(23)35)39-27(33-34)19-21-10-5-4-6-11-21/h4-14,17-18,31H,3,15-16,19H2,1-2H3/b23-17-,31-28-
• InChIKey: LNLHPNYNQZTDPA-BIAHHEBMSA-N
• XLogP: 5.71
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	5.71
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': 'Aliphatic_long_chain', '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)-2-benzyl-6-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-2-benzyl-6-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6253917) is (6Z)-2-benzyl-6-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-2-benzyl-6-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCOc3ccccc3C)c(OCC)c2)/C(=O)N=C2SC(Cc3ccccc3)=NN2/1.

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

The InChIKey is LNLHPNYNQZTDPA-BIAHHEBMSA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-3-36-26-18-22(13-14-25(26)38-16-15-37-24-12-8-7-9-20(24)2)17-23-28(31)34-30(32-29(23)35)39-27(33-34)19-21-10-5-4-6-11-21/h4-14,17-18,31H,3,15-16,19H2,1-2H3/b23-17-,31-28-.

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

(6Z)-2-benzyl-6-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 540.65 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-benzyl-6-[[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6253917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).