ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate

C32H28N4O5S2 — CID 3821493

About ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate

ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate (PubChem CID 3821493) has the molecular formula C32H28N4O5S2 and a molecular weight of 612.73 g/mol. Its IUPAC name is ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
• PubChem CID: 3821493
• Molecular Formula: C32H28N4O5S2
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.15
• IUPAC Name: ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
• SMILES: CCOC(=O)CC1=NN(c2ccccc2)C(=O)C1=c1sc(=C2Sc3ccc(OC)cc3N2C)c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C32H28N4O5S2/c1-4-41-26(37)18-23-27(29(38)36(33-23)21-13-9-6-10-14-21)31-35(19-20-11-7-5-8-12-20)30(39)28(43-31)32-34(2)24-17-22(40-3)15-16-25(24)42-32/h5-17H,4,18-19H2,1-3H3
• InChIKey: IGMIMYRVAAHSLB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 93.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?

The IUPAC name of ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate (CID 3821493) is ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate is CCOC(=O)CC1=NN(c2ccccc2)C(=O)C1=c1sc(=C2Sc3ccc(OC)cc3N2C)c(=O)n1Cc1ccccc1.

What is the InChIKey of ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?

The InChIKey is IGMIMYRVAAHSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O5S2/c1-4-41-26(37)18-23-27(29(38)36(33-23)21-13-9-6-10-14-21)31-35(19-20-11-7-5-8-12-20)30(39)28(43-31)32-34(2)24-17-22(40-3)15-16-25(24)42-32/h5-17H,4,18-19H2,1-3H3.

What are the key properties of ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?

ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate has a molecular weight of 612.73 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate is sourced from PubChem (CID 3821493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).