2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C22H21N3O5S2 — CID 6388841

IUPAC2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C22H21N3O5S2/c1-3-29-20(27)12-19-24(18(26)13-31-19)9-10-30-22(28)17-11-16-14(2)23-25(21(16)32-17)15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,13H2,1-2H3/b19-12-
InChIKeyZIWAPWDESPDTHR-UNOMPAQXSA-N
MW471.56 g/mol
LogP3.53
Rot. Bonds7

About 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 6388841) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID6388841
Molecular FormulaC22H21N3O5S2
Molecular Weight471.56 g/mol
Exact Mass471.09
IUPAC Name2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C22H21N3O5S2/c1-3-29-20(27)12-19-24(18(26)13-31-19)9-10-30-22(28)17-11-16-14(2)23-25(21(16)32-17)15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,13H2,1-2H3/b19-12-
InChIKeyZIWAPWDESPDTHR-UNOMPAQXSA-N
XLogP3.53
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 6388841) is 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is CCOC(=O)/C=C1\SCC(=O)N1CCOC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1.
What is the InChIKey of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is ZIWAPWDESPDTHR-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-3-29-20(27)12-19-24(18(26)13-31-19)9-10-30-22(28)17-11-16-14(2)23-25(21(16)32-17)15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,13H2,1-2H3/b19-12-.
What are the key properties of 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]ethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 6388841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).