methyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H23N3O4S2 — CID 3236187

IUPACmethyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCC/N=C1/SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC
InChIInChI=1S/C17H23N3O4S2/c1-6-18-17-20(7-2)15(22)11(26-17)8-12(21)19-14-13(16(23)24-5)9(3)10(4)25-14/h11H,6-8H2,1-5H3,(H,19,21)/b18-17+
InChIKeyIYEGPQJGKMWXLX-ISLYRVAYSA-N
MW397.52 g/mol
LogP2.82
Rot. Bonds6

About methyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3236187) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID3236187
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Namemethyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCC/N=C1/SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC
InChIInChI=1S/C17H23N3O4S2/c1-6-18-17-20(7-2)15(22)11(26-17)8-12(21)19-14-13(16(23)24-5)9(3)10(4)25-14/h11H,6-8H2,1-5H3,(H,19,21)/b18-17+
InChIKeyIYEGPQJGKMWXLX-ISLYRVAYSA-N
XLogP2.82
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 3236187) is methyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CC/N=C1/SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC.
What is the InChIKey of methyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is IYEGPQJGKMWXLX-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-6-18-17-20(7-2)15(22)11(26-17)8-12(21)19-14-13(16(23)24-5)9(3)10(4)25-14/h11H,6-8H2,1-5H3,(H,19,21)/b18-17+.
What are the key properties of methyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3236187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).