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

C26H23ClN4O4S2 — CID 5152993

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

ethyl 2-[4-[5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate (PubChem CID 5152993) has the molecular formula C26H23ClN4O4S2 and a molecular weight of 555.08 g/mol. Its IUPAC name is ethyl 2-[4-[5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
• PubChem CID: 5152993
• Molecular Formula: C26H23ClN4O4S2
• Molecular Weight: 555.08 g/mol
• Exact Mass: 554.08
• IUPAC Name: ethyl 2-[4-[5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-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(Cl)cc3N2C)c(=O)n1CC
• InChI: InChI=1S/C26H23ClN4O4S2/c1-4-30-24(34)22(26-29(3)18-13-15(27)11-12-19(18)36-26)37-25(30)21-17(14-20(32)35-5-2)28-31(23(21)33)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3
• InChIKey: DKSMAXMUDKZHLV-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 84.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.08
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of ethyl 2-[4-[5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate (CID 5152993) is ethyl 2-[4-[5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate.

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

The canonical SMILES for ethyl 2-[4-[5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-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(Cl)cc3N2C)c(=O)n1CC.

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

The InChIKey is DKSMAXMUDKZHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O4S2/c1-4-30-24(34)22(26-29(3)18-13-15(27)11-12-19(18)36-26)37-25(30)21-17(14-20(32)35-5-2)28-31(23(21)33)16-9-7-6-8-10-16/h6-13H,4-5,14H2,1-3H3.

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

ethyl 2-[4-[5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate has a molecular weight of 555.08 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate is sourced from PubChem (CID 5152993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).