[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate

C21H19BrN2O5S — CID 31272021

IUPAC[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate
SMILESCOc1cccc(-c2nc(COC(=O)CNC(=O)c3ccc(Br)cc3)cs2)c1OC
InChIInChI=1S/C21H19BrN2O5S/c1-27-17-5-3-4-16(19(17)28-2)21-24-15(12-30-21)11-29-18(25)10-23-20(26)13-6-8-14(22)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,23,26)
InChIKeyBPQFMAKKTYOAEX-UHFFFAOYSA-N
MW491.36 g/mol
LogP4.06
Rot. Bonds8

About [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate (PubChem CID 31272021) has the molecular formula C21H19BrN2O5S and a molecular weight of 491.36 g/mol. Its IUPAC name is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate
PubChem CID31272021
Molecular FormulaC21H19BrN2O5S
Molecular Weight491.36 g/mol
Exact Mass490.02
IUPAC Name[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate
SMILESCOc1cccc(-c2nc(COC(=O)CNC(=O)c3ccc(Br)cc3)cs2)c1OC
InChIInChI=1S/C21H19BrN2O5S/c1-27-17-5-3-4-16(19(17)28-2)21-24-15(12-30-21)11-29-18(25)10-23-20(26)13-6-8-14(22)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,23,26)
InChIKeyBPQFMAKKTYOAEX-UHFFFAOYSA-N
XLogP4.06
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate with MolForge

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Related Compounds

[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(2-phenylacetyl)amino]acetate
CID 31273909
4-O-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089254
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-carbamoylbenzoate
CID 30799981
[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-bromobenzoate
CID 16539995
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 4-formylbenzoate
CID 7670150
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788443
(2-methoxyphenyl)methyl 2-[(4-bromobenzoyl)amino]acetate
CID 9364238
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30885967
2-[[2-[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 45492200
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-benzamidoacetate
CID 7783403
(2-phenyl-1,3-thiazol-4-yl)methyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2408728
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 7879492

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate?
The IUPAC name of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate (CID 31272021) is [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate.
What is the SMILES notation for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate?
The canonical SMILES for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate is COc1cccc(-c2nc(COC(=O)CNC(=O)c3ccc(Br)cc3)cs2)c1OC.
What is the InChIKey of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate?
The InChIKey is BPQFMAKKTYOAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5S/c1-27-17-5-3-4-16(19(17)28-2)21-24-15(12-30-21)11-29-18(25)10-23-20(26)13-6-8-14(22)9-7-13/h3-9,12H,10-11H2,1-2H3,(H,23,26).
What are the key properties of [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate?
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate has a molecular weight of 491.36 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-[(4-bromobenzoyl)amino]acetate is sourced from PubChem (CID 31272021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).