[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

C20H19N3O4S2 — CID 27748698

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2cccnc2SCc2cc(C)on2)c1
InChIInChI=1S/C20H19N3O4S2/c1-13-9-15(23-27-13)12-29-19-17(7-4-8-21-19)20(25)26-11-18(24)22-14-5-3-6-16(10-14)28-2/h3-10H,11-12H2,1-2H3,(H,22,24)
InChIKeyWFZSXWIAELLGHO-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.19
Rot. Bonds8

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (PubChem CID 27748698) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
PubChem CID27748698
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2cccnc2SCc2cc(C)on2)c1
InChIInChI=1S/C20H19N3O4S2/c1-13-9-15(23-27-13)12-29-19-17(7-4-8-21-19)20(25)26-11-18(24)22-14-5-3-6-16(10-14)28-2/h3-10H,11-12H2,1-2H3,(H,22,24)
InChIKeyWFZSXWIAELLGHO-UHFFFAOYSA-N
XLogP4.19
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate with MolForge

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836197
[2-(butylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836315
ethyl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4284635
ethyl 3-[[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carbonyl]amino]benzoate
CID 34068599
phenacyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836264
propan-2-yl 2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4284633
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836462
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55391888
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 8836259
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-[3-(phenylcarbamoylamino)phenyl]pyridine-3-carboxamide
CID 46552851
(3-carbamoylphenyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55971811
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 46608419

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate (CID 27748698) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is CSc1cccc(NC(=O)COC(=O)c2cccnc2SCc2cc(C)on2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
The InChIKey is WFZSXWIAELLGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-13-9-15(23-27-13)12-29-19-17(7-4-8-21-19)20(25)26-11-18(24)22-14-5-3-6-16(10-14)28-2/h3-10H,11-12H2,1-2H3,(H,22,24).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate is sourced from PubChem (CID 27748698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).