ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate

C16H21N3O4S2 — CID 5226176

IUPACethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC2S/C(=N/C)N(C)C2=O)sc(C)c1C
InChIInChI=1S/C16H21N3O4S2/c1-6-23-15(22)12-8(2)9(3)24-13(12)18-11(20)7-10-14(21)19(5)16(17-4)25-10/h10H,6-7H2,1-5H3,(H,18,20)/b17-16+
InChIKeyAQMWZJMIANAXFM-WUKNDPDISA-N
MW383.50 g/mol
LogP2.43
Rot. Bonds5

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

ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 5226176) has the molecular formula C16H21N3O4S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID5226176
Molecular FormulaC16H21N3O4S2
Molecular Weight383.50 g/mol
Exact Mass383.10
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CC2S/C(=N/C)N(C)C2=O)sc(C)c1C
InChIInChI=1S/C16H21N3O4S2/c1-6-23-15(22)12-8(2)9(3)24-13(12)18-11(20)7-10-14(21)19(5)16(17-4)25-10/h10H,6-7H2,1-5H3,(H,18,20)/b17-16+
InChIKeyAQMWZJMIANAXFM-WUKNDPDISA-N
XLogP2.43
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.43
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 ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate (CID 5226176) is ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC2S/C(=N/C)N(C)C2=O)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is AQMWZJMIANAXFM-WUKNDPDISA-N. The full InChI is InChI=1S/C16H21N3O4S2/c1-6-23-15(22)12-8(2)9(3)24-13(12)18-11(20)7-10-14(21)19(5)16(17-4)25-10/h10H,6-7H2,1-5H3,(H,18,20)/b17-16+.
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 383.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 5226176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).