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

C23H19ClN4O2S2 — CID 3838138

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

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3838138) has the molecular formula C23H19ClN4O2S2 and a molecular weight of 483.02 g/mol. Its IUPAC name is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3838138
• Molecular Formula: C23H19ClN4O2S2
• Molecular Weight: 483.02 g/mol
• Exact Mass: 482.06
• IUPAC Name: 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCn1c(=C2C(=O)N(c3ccccc3)N=C2C)sc(=C2Sc3ccc(Cl)cc3N2C)c1=O
• InChI: InChI=1S/C23H19ClN4O2S2/c1-4-27-21(30)19(23-26(3)16-12-14(24)10-11-17(16)31-23)32-22(27)18-13(2)25-28(20(18)29)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3
• InChIKey: QHIXFMWCWYSNPO-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 57.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.02
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one (CID 3838138) is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one is CCn1c(=C2C(=O)N(c3ccccc3)N=C2C)sc(=C2Sc3ccc(Cl)cc3N2C)c1=O.

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

The InChIKey is QHIXFMWCWYSNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S2/c1-4-27-21(30)19(23-26(3)16-12-14(24)10-11-17(16)31-23)32-22(27)18-13(2)25-28(20(18)29)15-8-6-5-7-9-15/h5-12H,4H2,1-3H3.

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

5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 483.02 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3838138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).