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

C21H16BrN3O4S — CID 31412723

IUPAC[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate
SMILESCOc1ccc(Br)cc1-c1nc(COC(=O)Cn2cnc3ccccc3c2=O)cs1
InChIInChI=1S/C21H16BrN3O4S/c1-28-18-7-6-13(22)8-16(18)20-24-14(11-30-20)10-29-19(26)9-25-12-23-17-5-3-2-4-15(17)21(25)27/h2-8,11-12H,9-10H2,1H3
InChIKeyRRGQKKIQDWDEFQ-UHFFFAOYSA-N
MW486.35 g/mol
LogP4.03
Rot. Bonds6

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

[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 31412723) 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 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID31412723
Molecular FormulaC21H16BrN3O4S
Molecular Weight486.35 g/mol
Exact Mass485.00
IUPAC Name[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate
SMILESCOc1ccc(Br)cc1-c1nc(COC(=O)Cn2cnc3ccccc3c2=O)cs1
InChIInChI=1S/C21H16BrN3O4S/c1-28-18-7-6-13(22)8-16(18)20-24-14(11-30-20)10-29-19(26)9-25-12-23-17-5-3-2-4-15(17)21(25)27/h2-8,11-12H,9-10H2,1H3
InChIKeyRRGQKKIQDWDEFQ-UHFFFAOYSA-N
XLogP4.03
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate with MolForge

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Related Compounds

[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509878
3-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one
CID 17483318
[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 1H-indazole-3-carboxylate
CID 16525618
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(2,4-dimethoxyphenyl)acetate
CID 43027401
[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
dimethyl 5-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzene-1,3-dicarboxylate
CID 16571362
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3-methylfuran-2-carboxylate
CID 33107417
4-[[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methoxy]benzaldehyde
CID 27211250
[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 46626982
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate
CID 16539995

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate (CID 31412723) is [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate is COc1ccc(Br)cc1-c1nc(COC(=O)Cn2cnc3ccccc3c2=O)cs1.
What is the InChIKey of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is RRGQKKIQDWDEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4S/c1-28-18-7-6-13(22)8-16(18)20-24-14(11-30-20)10-29-19(26)9-25-12-23-17-5-3-2-4-15(17)21(25)27/h2-8,11-12H,9-10H2,1H3.
What are the key properties of [2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate?
[2-(5-bromo-2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 486.35 g/mol, XLogP of 4.03, 6 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 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 31412723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).