3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile

C29H27N5OS2 — CID 20626624

About 3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile

3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile (PubChem CID 20626624) has the molecular formula C29H27N5OS2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile
• PubChem CID: 20626624
• Molecular Formula: C29H27N5OS2
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.17
• IUPAC Name: 3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile
• SMILES: CCCNc1ccc2c(c1)S/C(=C1\S/C(=N\c3cc(C#N)ccc3C)N(Cc3ccccc3)C1=O)N2C
• InChI: InChI=1S/C29H27N5OS2/c1-4-14-31-22-12-13-24-25(16-22)36-28(33(24)3)26-27(35)34(18-20-8-6-5-7-9-20)29(37-26)32-23-15-21(17-30)11-10-19(23)2/h5-13,15-16,31H,4,14,18H2,1-3H3/b28-26-,32-29-
• InChIKey: STYBVQWODDRCRF-PDMRTPEISA-N
• XLogP: 6.86
• TPSA: 71.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile?

The IUPAC name of 3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile (CID 20626624) is 3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile.

What is the SMILES notation for 3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile?

The canonical SMILES for 3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile is CCCNc1ccc2c(c1)S/C(=C1\S/C(=N\c3cc(C#N)ccc3C)N(Cc3ccccc3)C1=O)N2C.

What is the InChIKey of 3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile?

The InChIKey is STYBVQWODDRCRF-PDMRTPEISA-N. The full InChI is InChI=1S/C29H27N5OS2/c1-4-14-31-22-12-13-24-25(16-22)36-28(33(24)3)26-27(35)34(18-20-8-6-5-7-9-20)29(37-26)32-23-15-21(17-30)11-10-19(23)2/h5-13,15-16,31H,4,14,18H2,1-3H3/b28-26-,32-29-.

What are the key properties of 3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile?

3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile has a molecular weight of 525.70 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-3-benzyl-5-[3-methyl-6-(propylamino)-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzonitrile is sourced from PubChem (CID 20626624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).