[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate

C21H16BrN3O4S — CID 16509878

IUPAC[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCOc1ccc(Br)cc1-c1nc(COC(=O)c2nn(C)c(=O)c3ccccc23)cs1
InChIInChI=1S/C21H16BrN3O4S/c1-25-20(26)15-6-4-3-5-14(15)18(24-25)21(27)29-10-13-11-30-19(23-13)16-9-12(22)7-8-17(16)28-2/h3-9,11H,10H2,1-2H3
InChIKeyUNYXXYQLSXPLGJ-UHFFFAOYSA-N
MW486.35 g/mol
LogP4.19
Rot. Bonds5

About [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate

[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 16509878) has the molecular formula C21H16BrN3O4S and a molecular weight of 486.35 g/mol. Its IUPAC name is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID16509878
Molecular FormulaC21H16BrN3O4S
Molecular Weight486.35 g/mol
Exact Mass485.00
IUPAC Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCOc1ccc(Br)cc1-c1nc(COC(=O)c2nn(C)c(=O)c3ccccc23)cs1
InChIInChI=1S/C21H16BrN3O4S/c1-25-20(26)15-6-4-3-5-14(15)18(24-25)21(27)29-10-13-11-30-19(23-13)16-9-12(22)7-8-17(16)28-2/h3-9,11H,10H2,1-2H3
InChIKeyUNYXXYQLSXPLGJ-UHFFFAOYSA-N
XLogP4.19
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675420
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 1H-indazole-3-carboxylate
CID 16525618
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate
CID 31412723
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4-trimethoxybenzoate
CID 16523986
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 6-methylpyridine-3-carboxylate
CID 31604302
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate
CID 16539995
pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18100471
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylpropanoate
CID 29486456
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,4-dimethoxyphenyl)acetate
CID 43027401
dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 16571362
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trimethoxybenzoate
CID 16522456
(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634118

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 16509878) is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate is COc1ccc(Br)cc1-c1nc(COC(=O)c2nn(C)c(=O)c3ccccc23)cs1.
What is the InChIKey of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is UNYXXYQLSXPLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4S/c1-25-20(26)15-6-4-3-5-14(15)18(24-25)21(27)29-10-13-11-30-19(23-13)16-9-12(22)7-8-17(16)28-2/h3-9,11H,10H2,1-2H3.
What are the key properties of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 486.35 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 16509878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).