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

C28H29BrN4O3S — CID 11838895

IUPAC(6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cc(Br)ccc2OCCOc2ccc(C3CCCCC3)cc2)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C28H29BrN4O3S/c1-2-25-32-33-26(30)23(27(34)31-28(33)37-25)17-20-16-21(29)10-13-24(20)36-15-14-35-22-11-8-19(9-12-22)18-6-4-3-5-7-18/h8-13,16-18,30H,2-7,14-15H2,1H3/b23-17+,30-26-
InChIKeyUSCWUGHBUDLDLG-WANPFPDMSA-N
MW581.54 g/mol
LogP6.98
Rot. Bonds8

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

(6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 11838895) has the molecular formula C28H29BrN4O3S and a molecular weight of 581.54 g/mol. Its IUPAC name is (6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
PubChem CID11838895
Molecular FormulaC28H29BrN4O3S
Molecular Weight581.54 g/mol
Exact Mass580.11
IUPAC Name(6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2cc(Br)ccc2OCCOc2ccc(C3CCCCC3)cc2)/C(=O)N=C2SC(CC)=NN2/1
InChIInChI=1S/C28H29BrN4O3S/c1-2-25-32-33-26(30)23(27(34)31-28(33)37-25)17-20-16-21(29)10-13-24(20)36-15-14-35-22-11-8-19(9-12-22)18-6-4-3-5-7-18/h8-13,16-18,30H,2-7,14-15H2,1H3/b23-17+,30-26-
InChIKeyUSCWUGHBUDLDLG-WANPFPDMSA-N
XLogP6.98
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 11838895) is (6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(Br)ccc2OCCOc2ccc(C3CCCCC3)cc2)/C(=O)N=C2SC(CC)=NN2/1.
What is the InChIKey of (6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is USCWUGHBUDLDLG-WANPFPDMSA-N. The full InChI is InChI=1S/C28H29BrN4O3S/c1-2-25-32-33-26(30)23(27(34)31-28(33)37-25)17-20-16-21(29)10-13-24(20)36-15-14-35-22-11-8-19(9-12-22)18-6-4-3-5-7-18/h8-13,16-18,30H,2-7,14-15H2,1H3/b23-17+,30-26-.
What are the key properties of (6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?
(6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 581.54 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[5-bromo-2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 11838895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).