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

C27H25ClN4O2S2 — CID 3708887

About 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-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-cyclohexyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3708887) has the molecular formula C27H25ClN4O2S2 and a molecular weight of 537.11 g/mol. Its IUPAC name is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-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-cyclohexyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3708887
• Molecular Formula: C27H25ClN4O2S2
• Molecular Weight: 537.11 g/mol
• Exact Mass: 536.11
• IUPAC Name: 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
• SMILES: CC1=NN(c2ccccc2)C(=O)C1=c1sc(=C2Sc3ccc(Cl)cc3N2C)c(=O)n1C1CCCCC1
• InChI: InChI=1S/C27H25ClN4O2S2/c1-16-22(24(33)32(29-16)19-11-7-4-8-12-19)26-31(18-9-5-3-6-10-18)25(34)23(36-26)27-30(2)20-15-17(28)13-14-21(20)35-27/h4,7-8,11-15,18H,3,5-6,9-10H2,1-2H3
• InChIKey: FYNSQTQAOXKNKC-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 57.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.11
LogP ≤ 5	4.95
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-cyclohexyl-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-cyclohexyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one (CID 3708887) is 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one is CC1=NN(c2ccccc2)C(=O)C1=c1sc(=C2Sc3ccc(Cl)cc3N2C)c(=O)n1C1CCCCC1.

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

The InChIKey is FYNSQTQAOXKNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2S2/c1-16-22(24(33)32(29-16)19-11-7-4-8-12-19)26-31(18-9-5-3-6-10-18)25(34)23(36-26)27-30(2)20-15-17(28)13-14-21(20)35-27/h4,7-8,11-15,18H,3,5-6,9-10H2,1-2H3.

What are the key properties of 5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-cyclohexyl-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-cyclohexyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 537.11 g/mol, XLogP of 4.95, 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-cyclohexyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3708887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).