2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C27H30N4O4S — CID 3851722

About 2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3851722) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3851722
• Molecular Formula: C27H30N4O4S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.20
• IUPAC Name: 2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCOc3cc(C)ccc3C(C)C)c(OC)c2)C(=O)N=C2SC(CC)=NN21
• InChI: InChI=1S/C27H30N4O4S/c1-6-24-30-31-25(28)20(26(32)29-27(31)36-24)14-18-8-10-21(23(15-18)33-5)34-11-12-35-22-13-17(4)7-9-19(22)16(2)3/h7-10,13-16,28H,6,11-12H2,1-5H3/b20-14?,28-25+
• InChIKey: GABMVTJISBBQMX-DDDXSXOYSA-N
• XLogP: 5.61
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.61
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 2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3851722) is 2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCOc3cc(C)ccc3C(C)C)c(OC)c2)C(=O)N=C2SC(CC)=NN21.

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

The InChIKey is GABMVTJISBBQMX-DDDXSXOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-6-24-30-31-25(28)20(26(32)29-27(31)36-24)14-18-8-10-21(23(15-18)33-5)34-11-12-35-22-13-17(4)7-9-19(22)16(2)3/h7-10,13-16,28H,6,11-12H2,1-5H3/b20-14?,28-25+.

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

2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 506.63 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-imino-6-[[3-methoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3851722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).