2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C25H23ClN4O3S2 — CID 4237164

About 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 4237164) has the molecular formula C25H23ClN4O3S2 and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 4237164
• Molecular Formula: C25H23ClN4O3S2
• Molecular Weight: 527.07 g/mol
• Exact Mass: 526.09
• IUPAC Name: 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=c2sc(=C3C(=O)N(c4ccc(Cl)cc4)N=C3C)n(CC)c2=O)Sc2ccc(OC)cc21
• InChI: InChI=1S/C25H23ClN4O3S2/c1-5-28-18-13-17(33-4)11-12-19(18)34-25(28)21-23(32)29(6-2)24(35-21)20-14(3)27-30(22(20)31)16-9-7-15(26)8-10-16/h7-13H,5-6H2,1-4H3
• InChIKey: BXWMTMQINHDXIE-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 67.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.07
LogP ≤ 5	3.86
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 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 4237164) is 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCN1C(=c2sc(=C3C(=O)N(c4ccc(Cl)cc4)N=C3C)n(CC)c2=O)Sc2ccc(OC)cc21.

What is the InChIKey of 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is BXWMTMQINHDXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S2/c1-5-28-18-13-17(33-4)11-12-19(18)34-25(28)21-23(32)29(6-2)24(35-21)20-14(3)27-30(22(20)31)16-9-7-15(26)8-10-16/h7-13H,5-6H2,1-4H3.

What are the key properties of 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 527.07 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]-3-ethyl-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4237164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).