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

C20H13BrFN3O2S — CID 6268788

IUPAC(6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C20H13BrFN3O2S/c21-16-10-13(3-6-17(16)27-11-12-1-4-14(22)5-2-12)9-15-18(23)25-7-8-28-20(25)24-19(15)26/h1-10,23H,11H2/b15-9-,23-18-
InChIKeyKJNQPDBAFYGIOZ-JKEKRAIHSA-N
MW458.31 g/mol
LogP4.94
Rot. Bonds4

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

(6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6268788) has the molecular formula C20H13BrFN3O2S and a molecular weight of 458.31 g/mol. Its IUPAC name is (6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID6268788
Molecular FormulaC20H13BrFN3O2S
Molecular Weight458.31 g/mol
Exact Mass456.99
IUPAC Name(6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C20H13BrFN3O2S/c21-16-10-13(3-6-17(16)27-11-12-1-4-14(22)5-2-12)9-15-18(23)25-7-8-28-20(25)24-19(15)26/h1-10,23H,11H2/b15-9-,23-18-
InChIKeyKJNQPDBAFYGIOZ-JKEKRAIHSA-N
XLogP4.94
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 5039459
(6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46499833
(6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6103593
(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46499806
(6E)-6-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 92913982
[2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 2935940
5-imino-6-[[3-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3672829
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
(6Z)-6-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499046
(6E)-6-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252566
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1363315
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

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 6268788) is (6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)/C(=O)N=C2SC=CN2/1.
What is the InChIKey of (6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is KJNQPDBAFYGIOZ-JKEKRAIHSA-N. The full InChI is InChI=1S/C20H13BrFN3O2S/c21-16-10-13(3-6-17(16)27-11-12-1-4-14(22)5-2-12)9-15-18(23)25-7-8-28-20(25)24-19(15)26/h1-10,23H,11H2/b15-9-,23-18-.
What are the key properties of (6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 458.31 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6268788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).