(5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C23H25N3OS2 — CID 3093919

About (5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

(5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3093919) has the molecular formula C23H25N3OS2 and a molecular weight of 423.61 g/mol. Its IUPAC name is (5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3093919
• Molecular Formula: C23H25N3OS2
• Molecular Weight: 423.61 g/mol
• Exact Mass: 423.14
• IUPAC Name: (5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cc(C)ccc1C
• InChI: InChI=1S/C23H25N3OS2/c1-5-6-13-26-21(27)20(22-25(4)18-9-7-8-10-19(18)28-22)29-23(26)24-17-14-15(2)11-12-16(17)3/h7-12,14H,5-6,13H2,1-4H3/b22-20-,24-23-
• InChIKey: AZRNEEIGYHWQIC-ZMPCKTLKSA-N
• XLogP: 6.08
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.61
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3093919) is (5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1cc(C)ccc1C.

What is the InChIKey of (5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is AZRNEEIGYHWQIC-ZMPCKTLKSA-N. The full InChI is InChI=1S/C23H25N3OS2/c1-5-6-13-26-21(27)20(22-25(4)18-9-7-8-10-19(18)28-22)29-23(26)24-17-14-15(2)11-12-16(17)3/h7-12,14H,5-6,13H2,1-4H3/b22-20-,24-23-.

What are the key properties of (5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

(5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 423.61 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-butyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3093919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).