ethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

C19H21N3O4S2 — CID 4781183

IUPACethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)n1
InChIInChI=1S/C19H21N3O4S2/c1-4-26-16(24)9-12-10-27-18(20-12)28-11-15(23)22-14-8-6-5-7-13(14)21-17(25)19(22,2)3/h5-8,10H,4,9,11H2,1-3H3,(H,21,25)
InChIKeyGXWVMHCJOKTHJD-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.10
Rot. Bonds6

About ethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (PubChem CID 4781183) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
PubChem CID4781183
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC Nameethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)n1
InChIInChI=1S/C19H21N3O4S2/c1-4-26-16(24)9-12-10-27-18(20-12)28-11-15(23)22-14-8-6-5-7-13(14)21-17(25)19(22,2)3/h5-8,10H,4,9,11H2,1-3H3,(H,21,25)
InChIKeyGXWVMHCJOKTHJD-UHFFFAOYSA-N
XLogP3.10
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate (CID 4781183) is ethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)n1.
What is the InChIKey of ethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
The InChIKey is GXWVMHCJOKTHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-4-26-16(24)9-12-10-27-18(20-12)28-11-15(23)22-14-8-6-5-7-13(14)21-17(25)19(22,2)3/h5-8,10H,4,9,11H2,1-3H3,(H,21,25).
What are the key properties of ethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate has a molecular weight of 419.53 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 4781183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).