5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one

C23H20N4O3S2 — CID 1113235

About 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one

5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one (PubChem CID 1113235) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 1113235
• Molecular Formula: C23H20N4O3S2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.10
• IUPAC Name: 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)N(C)C(=c1sc(=C3C(=O)N(c4ccccc4)N=C3C)n(C)c1=O)S2
• InChI: InChI=1S/C23H20N4O3S2/c1-13-18(20(28)27(24-13)14-8-6-5-7-9-14)22-26(3)21(29)19(32-22)23-25(2)16-12-15(30-4)10-11-17(16)31-23/h5-12H,1-4H3
• InChIKey: YDKMZBOEAWYHLK-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 67.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one (CID 1113235) is 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)C(=c1sc(=C3C(=O)N(c4ccccc4)N=C3C)n(C)c1=O)S2.

What is the InChIKey of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is YDKMZBOEAWYHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-13-18(20(28)27(24-13)14-8-6-5-7-9-14)22-26(3)21(29)19(32-22)23-25(2)16-12-15(30-4)10-11-17(16)31-23/h5-12H,1-4H3.

What are the key properties of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one?

5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 464.57 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 1113235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).