[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate

C21H20N2O5S — CID 55393123

IUPAC[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2csc(-c3ccccc3)n2)c1C
InChIInChI=1S/C21H20N2O5S/c1-4-27-21(26)17-12(2)18(22-13(17)3)16(24)10-28-20(25)15-11-29-19(23-15)14-8-6-5-7-9-14/h5-9,11,22H,4,10H2,1-3H3
InChIKeyQKAQVYVFRVYBLO-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.97
Rot. Bonds7

About [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate

[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 55393123) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
PubChem CID55393123
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2csc(-c3ccccc3)n2)c1C
InChIInChI=1S/C21H20N2O5S/c1-4-27-21(26)17-12(2)18(22-13(17)3)16(24)10-28-20(25)15-11-29-19(23-15)14-8-6-5-7-9-14/h5-9,11,22H,4,10H2,1-3H3
InChIKeyQKAQVYVFRVYBLO-UHFFFAOYSA-N
XLogP3.97
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837950
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 3571453
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2340177
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2078594
ethyl 5-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2098440
ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40564817
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144453
ethyl 2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 51205241
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 4237914
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827373
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736590

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate (CID 55393123) is [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2csc(-c3ccccc3)n2)c1C.
What is the InChIKey of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is QKAQVYVFRVYBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-4-27-21(26)17-12(2)18(22-13(17)3)16(24)10-28-20(25)15-11-29-19(23-15)14-8-6-5-7-9-14/h5-9,11,22H,4,10H2,1-3H3.
What are the key properties of [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate?
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55393123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).