3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one

C25H23N3OS2 — CID 3590180

About 3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one

3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one (PubChem CID 3590180) has the molecular formula C25H23N3OS2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 3590180
• Molecular Formula: C25H23N3OS2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.13
• IUPAC Name: 3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N/c1cccc2ccccc12
• InChI: InChI=1S/C25H23N3OS2/c1-3-4-16-28-23(29)22(24-27(2)20-14-7-8-15-21(20)30-24)31-25(28)26-19-13-9-11-17-10-5-6-12-18(17)19/h5-15H,3-4,16H2,1-2H3/b24-22?,26-25+
• InChIKey: PJPDUHHUSSOTPZ-UQICNCFMSA-N
• XLogP: 6.61
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	6.61
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 3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of 3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one (CID 3590180) is 3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N/c1cccc2ccccc12.

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

The InChIKey is PJPDUHHUSSOTPZ-UQICNCFMSA-N. The full InChI is InChI=1S/C25H23N3OS2/c1-3-4-16-28-23(29)22(24-27(2)20-14-7-8-15-21(20)30-24)31-25(28)26-19-13-9-11-17-10-5-6-12-18(17)19/h5-15H,3-4,16H2,1-2H3/b24-22?,26-25+.

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

3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one has a molecular weight of 445.61 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3590180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).