6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C28H21BrFN3O3S — CID 4018069

IUPAC6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cc(Br)c(OCc3ccc(F)cc3)c(OCC)c2)C(=O)N=C2SC=C(c3ccccc3)N21
InChIInChI=1S/C28H21BrFN3O3S/c1-2-35-24-14-18(13-22(29)25(24)36-15-17-8-10-20(30)11-9-17)12-21-26(31)33-23(19-6-4-3-5-7-19)16-37-28(33)32-27(21)34/h3-14,16,31H,2,15H2,1H3/b21-12?,31-26+
InChIKeyWBAVFVLILGBZCS-GPNQRHQCSA-N
MW578.46 g/mol
LogP6.87
Rot. Bonds7

About 6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4018069) has the molecular formula C28H21BrFN3O3S and a molecular weight of 578.46 g/mol. Its IUPAC name is 6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID4018069
Molecular FormulaC28H21BrFN3O3S
Molecular Weight578.46 g/mol
Exact Mass577.05
IUPAC Name6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1\C(=Cc2cc(Br)c(OCc3ccc(F)cc3)c(OCC)c2)C(=O)N=C2SC=C(c3ccccc3)N21
InChIInChI=1S/C28H21BrFN3O3S/c1-2-35-24-14-18(13-22(29)25(24)36-15-17-8-10-20(30)11-9-17)12-21-26(31)33-23(19-6-4-3-5-7-19)16-37-28(33)32-27(21)34/h3-14,16,31H,2,15H2,1H3/b21-12?,31-26+
InChIKeyWBAVFVLILGBZCS-GPNQRHQCSA-N
XLogP6.87
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.46
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6283561
6-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4029734
6-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3713236
6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 5031923
(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 921151
(6Z)-6-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6114159
6-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3337234
(6Z)-6-[[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 45146317
(6Z)-6-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251611
6-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 4589614
2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 3472770
(6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6268788

Frequently Asked Questions

What is the IUPAC name of 6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 4018069) is 6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(Br)c(OCc3ccc(F)cc3)c(OCC)c2)C(=O)N=C2SC=C(c3ccccc3)N21.
What is the InChIKey of 6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is WBAVFVLILGBZCS-GPNQRHQCSA-N. The full InChI is InChI=1S/C28H21BrFN3O3S/c1-2-35-24-14-18(13-22(29)25(24)36-15-17-8-10-20(30)11-9-17)12-21-26(31)33-23(19-6-4-3-5-7-19)16-37-28(33)32-27(21)34/h3-14,16,31H,2,15H2,1H3/b21-12?,31-26+.
What are the key properties of 6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 578.46 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4018069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).