(6E)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C29H33BrN4O4S — CID 46742110

About (6E)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46742110) has the molecular formula C29H33BrN4O4S and a molecular weight of 613.58 g/mol. Its IUPAC name is (6E)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46742110
• Molecular Formula: C29H33BrN4O4S
• Molecular Weight: 613.58 g/mol
• Exact Mass: 612.14
• IUPAC Name: (6E)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCCOc3ccc(Br)cc3)c(OCC)c2)/C(=O)N=C2SC(CCCCCCC)=NN2/1
• InChI: InChI=1S/C29H33BrN4O4S/c1-3-5-6-7-8-9-26-33-34-27(31)23(28(35)32-29(34)39-26)18-20-10-15-24(25(19-20)36-4-2)38-17-16-37-22-13-11-21(30)12-14-22/h10-15,18-19,31H,3-9,16-17H2,1-2H3/b23-18+,31-27-
• InChIKey: OLMBJCLDBYSHNK-LGEPCUDOSA-N
• XLogP: 7.29
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.58
LogP ≤ 5	7.29
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 (6E)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46742110) is (6E)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCOc3ccc(Br)cc3)c(OCC)c2)/C(=O)N=C2SC(CCCCCCC)=NN2/1.

What is the InChIKey of (6E)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is OLMBJCLDBYSHNK-LGEPCUDOSA-N. The full InChI is InChI=1S/C29H33BrN4O4S/c1-3-5-6-7-8-9-26-33-34-27(31)23(28(35)32-29(34)39-26)18-20-10-15-24(25(19-20)36-4-2)38-17-16-37-22-13-11-21(30)12-14-22/h10-15,18-19,31H,3-9,16-17H2,1-2H3/b23-18+,31-27-.

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

(6E)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 613.58 g/mol, XLogP of 7.29, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46742110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).