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

C24H22Br2N4O4S — CID 5038264

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

6-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 5038264) has the molecular formula C24H22Br2N4O4S and a molecular weight of 622.34 g/mol. Its IUPAC name is 6-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 5038264
• Molecular Formula: C24H22Br2N4O4S
• Molecular Weight: 622.34 g/mol
• Exact Mass: 619.97
• IUPAC Name: 6-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cc(Br)c(OCCOc3ccc(Br)cc3)c(OCC)c2)C(=O)N=C2SC(CC)=NN21
• InChI: InChI=1S/C24H22Br2N4O4S/c1-3-20-29-30-22(27)17(23(31)28-24(30)35-20)11-14-12-18(26)21(19(13-14)32-4-2)34-10-9-33-16-7-5-15(25)6-8-16/h5-8,11-13,27H,3-4,9-10H2,1-2H3/b17-11?,27-22+
• InChIKey: KOLTUUFRESYIQA-XRWNOKNUSA-N
• XLogP: 6.10
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.34
LogP ≤ 5	6.10
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-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 5038264) is 6-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(Br)c(OCCOc3ccc(Br)cc3)c(OCC)c2)C(=O)N=C2SC(CC)=NN21.

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

The InChIKey is KOLTUUFRESYIQA-XRWNOKNUSA-N. The full InChI is InChI=1S/C24H22Br2N4O4S/c1-3-20-29-30-22(27)17(23(31)28-24(30)35-20)11-14-12-18(26)21(19(13-14)32-4-2)34-10-9-33-16-7-5-15(25)6-8-16/h5-8,11-13,27H,3-4,9-10H2,1-2H3/b17-11?,27-22+.

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

6-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 622.34 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 5038264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).