(6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C32H32N4O5S — CID 46742061

About (6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46742061) has the molecular formula C32H32N4O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is (6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46742061
• Molecular Formula: C32H32N4O5S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.21
• IUPAC Name: (6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCCOc3ccc(C(C)(C)C)cc3)c(OC)c2)/C(=O)N=C2SC(COc3ccccc3)=NN2/1
• InChI: InChI=1S/C32H32N4O5S/c1-32(2,3)22-11-13-24(14-12-22)39-16-17-40-26-15-10-21(19-27(26)38-4)18-25-29(33)36-31(34-30(25)37)42-28(35-36)20-41-23-8-6-5-7-9-23/h5-15,18-19,33H,16-17,20H2,1-4H3/b25-18+,33-29-
• InChIKey: DEFKFJPQTSJTRY-YECYQAPZSA-N
• XLogP: 6.15
• TPSA: 105.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	6.15
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': '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 (6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46742061) is (6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCOc3ccc(C(C)(C)C)cc3)c(OC)c2)/C(=O)N=C2SC(COc3ccccc3)=NN2/1.

What is the InChIKey of (6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is DEFKFJPQTSJTRY-YECYQAPZSA-N. The full InChI is InChI=1S/C32H32N4O5S/c1-32(2,3)22-11-13-24(14-12-22)39-16-17-40-26-15-10-21(19-27(26)38-4)18-25-29(33)36-31(34-30(25)37)42-28(35-36)20-41-23-8-6-5-7-9-23/h5-15,18-19,33H,16-17,20H2,1-4H3/b25-18+,33-29-.

What are the key properties of (6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 584.70 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[4-[2-(4-tert-butylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(phenoxymethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46742061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).