[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate

C21H16N4O4S — CID 23802730

IUPAC[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate
SMILESCOc1cccc(-c2csc(NC(=O)COC(=O)c3cccc4nccnc34)n2)c1
InChIInChI=1S/C21H16N4O4S/c1-28-14-5-2-4-13(10-14)17-12-30-21(24-17)25-18(26)11-29-20(27)15-6-3-7-16-19(15)23-9-8-22-16/h2-10,12H,11H2,1H3,(H,24,25,26)
InChIKeyNVGQOQHVUVOSPR-UHFFFAOYSA-N
MW420.45 g/mol
LogP3.56
Rot. Bonds6

About [2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate

[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate (PubChem CID 23802730) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is [2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate
PubChem CID23802730
Molecular FormulaC21H16N4O4S
Molecular Weight420.45 g/mol
Exact Mass420.09
IUPAC Name[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate
SMILESCOc1cccc(-c2csc(NC(=O)COC(=O)c3cccc4nccnc34)n2)c1
InChIInChI=1S/C21H16N4O4S/c1-28-14-5-2-4-13(10-14)17-12-30-21(24-17)25-18(26)11-29-20(27)15-6-3-7-16-19(15)23-9-8-22-16/h2-10,12H,11H2,1H3,(H,24,25,26)
InChIKeyNVGQOQHVUVOSPR-UHFFFAOYSA-N
XLogP3.56
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate?
The IUPAC name of [2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate (CID 23802730) is [2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate.
What is the SMILES notation for [2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate?
The canonical SMILES for [2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate is COc1cccc(-c2csc(NC(=O)COC(=O)c3cccc4nccnc34)n2)c1.
What is the InChIKey of [2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate?
The InChIKey is NVGQOQHVUVOSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-28-14-5-2-4-13(10-14)17-12-30-21(24-17)25-18(26)11-29-20(27)15-6-3-7-16-19(15)23-9-8-22-16/h2-10,12H,11H2,1H3,(H,24,25,26).
What are the key properties of [2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate?
[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] quinoxaline-5-carboxylate is sourced from PubChem (CID 23802730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).