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

C22H18BrN3O3S — CID 5039459

IUPAC6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2ccc(OCCCOc3ccccc3)c(Br)c2)C(=O)N=C2SC=CN21
InChIInChI=1S/C22H18BrN3O3S/c23-18-14-15(13-17-20(24)26-9-12-30-22(26)25-21(17)27)7-8-19(18)29-11-4-10-28-16-5-2-1-3-6-16/h1-3,5-9,12-14,24H,4,10-11H2/b17-13?,24-20-
InChIKeyHNDGXDIPSRMUJR-MEPIXRPASA-N
MW484.38 g/mol
LogP5.07
Rot. Bonds7

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

6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 5039459) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is 6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID5039459
Molecular FormulaC22H18BrN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.03
IUPAC Name6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1/C(=Cc2ccc(OCCCOc3ccccc3)c(Br)c2)C(=O)N=C2SC=CN21
InChIInChI=1S/C22H18BrN3O3S/c23-18-14-15(13-17-20(24)26-9-12-30-22(26)25-21(17)27)7-8-19(18)29-11-4-10-28-16-5-2-1-3-6-16/h1-3,5-9,12-14,24H,4,10-11H2/b17-13?,24-20-
InChIKeyHNDGXDIPSRMUJR-MEPIXRPASA-N
XLogP5.07
TPSA74.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 55.07
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-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-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46499806
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-(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
5-imino-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4271769
[2-chloro-4-[(5-imino-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 2935940
6-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3426036
5-imino-6-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3138730
6-[[3,5-dimethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 2925212
(6Z)-6-[[3-chloro-4-(2-phenoxyethoxy)phenyl]methylidene]-7-imino-2-methyl-[1,2]oxazolo[2,3-a]pyrimidin-5-one
CID 46254433

Frequently Asked Questions

What is the IUPAC name of 6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of 6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 5039459) is 6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for 6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for 6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2ccc(OCCCOc3ccccc3)c(Br)c2)C(=O)N=C2SC=CN21.
What is the InChIKey of 6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is HNDGXDIPSRMUJR-MEPIXRPASA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c23-18-14-15(13-17-20(24)26-9-12-30-22(26)25-21(17)27)7-8-19(18)29-11-4-10-28-16-5-2-1-3-6-16/h1-3,5-9,12-14,24H,4,10-11H2/b17-13?,24-20-.
What are the key properties of 6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 484.38 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-bromo-4-(3-phenoxypropoxy)phenyl]methylidene]-5-imino-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 5039459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).