[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate

C21H21N3O4S — CID 2649061

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1
InChIInChI=1S/C21H21N3O4S/c1-3-27-20-16(8-6-10-22-20)21(26)28-12-15-13-29-19(23-15)11-18(25)24-17-9-5-4-7-14(17)2/h4-10,13H,3,11-12H2,1-2H3,(H,24,25)
InChIKeyVCPLPLRUTRJDSU-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.78
Rot. Bonds8

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate (PubChem CID 2649061) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate
PubChem CID2649061
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1
InChIInChI=1S/C21H21N3O4S/c1-3-27-20-16(8-6-10-22-20)21(26)28-12-15-13-29-19(23-15)11-18(25)24-17-9-5-4-7-14(17)2/h4-10,13H,3,11-12H2,1-2H3,(H,24,25)
InChIKeyVCPLPLRUTRJDSU-UHFFFAOYSA-N
XLogP3.78
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate (CID 2649061) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate?
The InChIKey is VCPLPLRUTRJDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-27-20-16(8-6-10-22-20)21(26)28-12-15-13-29-19(23-15)11-18(25)24-17-9-5-4-7-14(17)2/h4-10,13H,3,11-12H2,1-2H3,(H,24,25).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2649061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).