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

C23H20BrN3O3S — CID 46499833

IUPAC(6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCCOc3ccc(C)cc3)c(Br)c2)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C23H20BrN3O3S/c1-15-3-6-17(7-4-15)29-10-2-11-30-20-8-5-16(14-19(20)24)13-18-21(25)27-9-12-31-23(27)26-22(18)28/h3-9,12-14,25H,2,10-11H2,1H3/b18-13-,25-21-
InChIKeyBMXRIOUBVSQAQI-XCAKVQISSA-N
MW498.40 g/mol
LogP5.38
Rot. Bonds7

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

(6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46499833) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is (6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID46499833
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC Name(6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C/c2ccc(OCCCOc3ccc(C)cc3)c(Br)c2)/C(=O)N=C2SC=CN2/1
InChIInChI=1S/C23H20BrN3O3S/c1-15-3-6-17(7-4-15)29-10-2-11-30-20-8-5-16(14-19(20)24)13-18-21(25)27-9-12-31-23(27)26-22(18)28/h3-9,12-14,25H,2,10-11H2,1H3/b18-13-,25-21-
InChIKeyBMXRIOUBVSQAQI-XCAKVQISSA-N
XLogP5.38
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 55.38
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': '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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Related Compounds

(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46499806
6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 5039459
5-imino-6-[[3-methoxy-4-[3-(4-methoxyphenoxy)propoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3672829
(6Z)-6-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6268788
(6Z)-6-[[3-chloro-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-3-methylsulfonyl-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
CID 46251840
(6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-5-imino-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 56726773
(6Z)-6-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 6103593
(6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 56727258
5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3816677
(6Z)-5-imino-6-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46499146
6-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3816812
(6E)-6-[[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46742081

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 46499833) is (6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCCOc3ccc(C)cc3)c(Br)c2)/C(=O)N=C2SC=CN2/1.
What is the InChIKey of (6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is BMXRIOUBVSQAQI-XCAKVQISSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-15-3-6-17(7-4-15)29-10-2-11-30-20-8-5-16(14-19(20)24)13-18-21(25)27-9-12-31-23(27)26-22(18)28/h3-9,12-14,25H,2,10-11H2,1H3/b18-13-,25-21-.
What are the key properties of (6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 498.40 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[3-bromo-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46499833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).