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

C20H19N3O5S — CID 9137180

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2sc(-c3ccccn3)nc2C)c1
InChIInChI=1S/C20H19N3O5S/c1-12-18(29-19(22-12)14-6-4-5-9-21-14)20(25)28-11-17(24)23-15-10-13(26-2)7-8-16(15)27-3/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyPEXTVTNKYDHQFA-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.33
Rot. Bonds7

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

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 9137180) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
PubChem CID9137180
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2sc(-c3ccccn3)nc2C)c1
InChIInChI=1S/C20H19N3O5S/c1-12-18(29-19(22-12)14-6-4-5-9-21-14)20(25)28-11-17(24)23-15-10-13(26-2)7-8-16(15)27-3/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyPEXTVTNKYDHQFA-UHFFFAOYSA-N
XLogP3.33
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137272
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724414
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137175
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137209
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 55406141
[2-(3-acetylanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 9137084
N-(2,5-dimethoxyphenyl)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 17438834
N-(3-acetamido-4-methoxyphenyl)-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 33308450
[2-(2-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824741
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
[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

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate (CID 9137180) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)c2sc(-c3ccccn3)nc2C)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is PEXTVTNKYDHQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-12-18(29-19(22-12)14-6-4-5-9-21-14)20(25)28-11-17(24)23-15-10-13(26-2)7-8-16(15)27-3/h4-10H,11H2,1-3H3,(H,23,24).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9137180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).