6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C27H30N4O4S — CID 4138251

About 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4138251) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4138251
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCOCCOc3ccc(C)c(C)c3)cc2)C(=O)N=C2SC(C(C)C)=NN21
• InChI: InChI=1S/C27H30N4O4S/c1-17(2)26-30-31-24(28)23(25(32)29-27(31)36-26)16-20-6-9-21(10-7-20)34-13-11-33-12-14-35-22-8-5-18(3)19(4)15-22/h5-10,15-17,28H,11-14H2,1-4H3/b23-16?,28-24+
• InChIKey: CSHASSQKLKDHHB-GAKXEZPISA-N
• XLogP: 5.05
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.05
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 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4138251) is 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCOCCOc3ccc(C)c(C)c3)cc2)C(=O)N=C2SC(C(C)C)=NN21.

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

The InChIKey is CSHASSQKLKDHHB-GAKXEZPISA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-17(2)26-30-31-24(28)23(25(32)29-27(31)36-26)16-20-6-9-21(10-7-20)34-13-11-33-12-14-35-22-8-5-18(3)19(4)15-22/h5-10,15-17,28H,11-14H2,1-4H3/b23-16?,28-24+.

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

6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 506.63 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4138251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).