ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C23H23N3O5S2 — CID 3991701

IUPACethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cccnc2SC)nc1C
InChIInChI=1S/C23H23N3O5S2/c1-4-30-22(29)19-15(2)25-23(33-19)26(13-16-9-6-5-7-10-16)18(27)14-31-21(28)17-11-8-12-24-20(17)32-3/h5-12H,4,13-14H2,1-3H3
InChIKeyITHZTXSWXFGRHG-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.14
Rot. Bonds9

About ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3991701) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3991701
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Nameethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cccnc2SC)nc1C
InChIInChI=1S/C23H23N3O5S2/c1-4-30-22(29)19-15(2)25-23(33-19)26(13-16-9-6-5-7-10-16)18(27)14-31-21(28)17-11-8-12-24-20(17)32-3/h5-12H,4,13-14H2,1-3H3
InChIKeyITHZTXSWXFGRHG-UHFFFAOYSA-N
XLogP4.14
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[benzyl-[2-(2-fluorobenzoyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
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ethyl 2-[benzyl(quinoline-5-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 52549360
ethyl 2-[benzyl-[2-(quinoxaline-2-carbonyloxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 43028921
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CID 55758558
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CID 31168711
ethyl 2-[benzyl-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 31168714
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ethyl 2-[benzyl-[2-(trifluoromethylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55668327
ethyl 2-[benzyl-[2-[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4838128
ethyl 2-[benzyl-(5-methylpyrazine-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 51484701
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 3991701) is ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cccnc2SC)nc1C.
What is the InChIKey of ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ITHZTXSWXFGRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-4-30-22(29)19-15(2)25-23(33-19)26(13-16-9-6-5-7-10-16)18(27)14-31-21(28)17-11-8-12-24-20(17)32-3/h5-12H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[2-(2-methylsulfanylpyridine-3-carbonyl)oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3991701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).