3-[[(5Z)-5-(6-amino-3-ethyl-1,3-benzothiazol-2-ylidene)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

C28H26N6OS2 — CID 142860622

About 3-[[(5Z)-5-(6-amino-3-ethyl-1,3-benzothiazol-2-ylidene)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile

3-[[(5Z)-5-(6-amino-3-ethyl-1,3-benzothiazol-2-ylidene)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (PubChem CID 142860622) has the molecular formula C28H26N6OS2 and a molecular weight of 526.69 g/mol. Its IUPAC name is 3-[[(5Z)-5-(6-amino-3-ethyl-1,3-benzothiazol-2-ylidene)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

Molecular Properties

• Compound Name: 3-[[(5Z)-5-(6-amino-3-ethyl-1,3-benzothiazol-2-ylidene)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
• PubChem CID: 142860622
• Molecular Formula: C28H26N6OS2
• Molecular Weight: 526.69 g/mol
• Exact Mass: 526.16
• IUPAC Name: 3-[[(5Z)-5-(6-amino-3-ethyl-1,3-benzothiazol-2-ylidene)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
• SMILES: CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N)ccc3N2CC)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C28H26N6OS2/c1-3-31-21-12-10-19(16-29)14-22(21)32-28-34(17-18-8-6-5-7-9-18)26(35)25(37-28)27-33(4-2)23-13-11-20(30)15-24(23)36-27/h5-15,31H,3-4,17,30H2,1-2H3/b27-25-,32-28-
• InChIKey: MUBMFXCOHUANDK-WVQFJMHCSA-N
• XLogP: 6.14
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.69
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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)-5-(6-amino-3-ethyl-1,3-benzothiazol-2-ylidene)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile?

The IUPAC name of 3-[[(5Z)-5-(6-amino-3-ethyl-1,3-benzothiazol-2-ylidene)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (CID 142860622) is 3-[[(5Z)-5-(6-amino-3-ethyl-1,3-benzothiazol-2-ylidene)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

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

The canonical SMILES for 3-[[(5Z)-5-(6-amino-3-ethyl-1,3-benzothiazol-2-ylidene)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3cc(N)ccc3N2CC)C(=O)N1Cc1ccccc1.

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

The InChIKey is MUBMFXCOHUANDK-WVQFJMHCSA-N. The full InChI is InChI=1S/C28H26N6OS2/c1-3-31-21-12-10-19(16-29)14-22(21)32-28-34(17-18-8-6-5-7-9-18)26(35)25(37-28)27-33(4-2)23-13-11-20(30)15-24(23)36-27/h5-15,31H,3-4,17,30H2,1-2H3/b27-25-,32-28-.

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

3-[[(5Z)-5-(6-amino-3-ethyl-1,3-benzothiazol-2-ylidene)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile has a molecular weight of 526.69 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5Z)-5-(6-amino-3-ethyl-1,3-benzothiazol-2-ylidene)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is sourced from PubChem (CID 142860622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).