[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate

C21H19BrN2O5S — CID 46666529

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)cs2)cc1OC
InChIInChI=1S/C21H19BrN2O5S/c1-12-8-14(5-6-15(12)22)23-19(25)10-29-21(26)16-11-30-20(24-16)13-4-7-17(27-2)18(9-13)28-3/h4-9,11H,10H2,1-3H3,(H,23,25)
InChIKeyDFOISCSNOAZSNR-UHFFFAOYSA-N
MW491.36 g/mol
LogP4.69
Rot. Bonds7

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 46666529) has the molecular formula C21H19BrN2O5S and a molecular weight of 491.36 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
PubChem CID46666529
Molecular FormulaC21H19BrN2O5S
Molecular Weight491.36 g/mol
Exact Mass490.02
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(-c2nc(C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)cs2)cc1OC
InChIInChI=1S/C21H19BrN2O5S/c1-12-8-14(5-6-15(12)22)23-19(25)10-29-21(26)16-11-30-20(24-16)13-4-7-17(27-2)18(9-13)28-3/h4-9,11H,10H2,1-3H3,(H,23,25)
InChIKeyDFOISCSNOAZSNR-UHFFFAOYSA-N
XLogP4.69
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.36
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46660791
[2-(4-ethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 9134946
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837914
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
N-(3-carbamoyl-4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46423829
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991388
2-(3,4-dimethoxyphenyl)-N-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9078146
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736530
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 35493074
(2-oxo-2-piperidin-1-ylethyl) 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 33118572
[2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 2433474
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2686821

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate (CID 46666529) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate is COc1ccc(-c2nc(C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)cs2)cc1OC.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is DFOISCSNOAZSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5S/c1-12-8-14(5-6-15(12)22)23-19(25)10-29-21(26)16-11-30-20(24-16)13-4-7-17(27-2)18(9-13)28-3/h4-9,11H,10H2,1-3H3,(H,23,25).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 491.36 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46666529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).