[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

C21H20N2O5S — CID 8724414

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2sc(-c3ccccc3)nc2C)c1
InChIInChI=1S/C21H20N2O5S/c1-13-19(29-20(22-13)14-7-5-4-6-8-14)21(25)28-12-18(24)23-16-11-15(26-2)9-10-17(16)27-3/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyBXYFFFKLAGXDSZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.93
Rot. Bonds7

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8724414) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8724414
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2sc(-c3ccccc3)nc2C)c1
InChIInChI=1S/C21H20N2O5S/c1-13-19(29-20(22-13)14-7-5-4-6-8-14)21(25)28-12-18(24)23-16-11-15(26-2)9-10-17(16)27-3/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyBXYFFFKLAGXDSZ-UHFFFAOYSA-N
XLogP3.93
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137180
[2-(2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824741
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824750
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824765
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 27747033
[2-(2-methoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137272
[2-(carbamoylamino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721088
[2-(4-fluoroanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721000
(4-methoxyphenyl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 16578998
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715818
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
[2-(2-fluoroanilino)-2-oxoethyl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8512198

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 8724414) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)c2sc(-c3ccccc3)nc2C)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is BXYFFFKLAGXDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-13-19(29-20(22-13)14-7-5-4-6-8-14)21(25)28-12-18(24)23-16-11-15(26-2)9-10-17(16)27-3/h4-11H,12H2,1-3H3,(H,23,24).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8724414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).