tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine)

C91H76Cl3N17O3S6 — CID 155823036

About tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine)

tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine) (PubChem CID 155823036) has the molecular formula C91H76Cl3N17O3S6 and a molecular weight of 1754.49 g/mol. Its IUPAC name is tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine).

Molecular Properties

• Compound Name: tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine)
• PubChem CID: 155823036
• Molecular Formula: C91H76Cl3N17O3S6
• Molecular Weight: 1754.49 g/mol
• Exact Mass: 1751.37
• IUPAC Name: tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine)
• SMILES: CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1Cc1ccccc1.CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1Cc1ccccc1.CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1Cc1ccccc1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/3C27H22ClN5OS2.2C5H5N/c3*1-3-30-20-11-9-18(15-29)13-21(20)31-27-33(16-17-7-5-4-6-8-17)25(34)24(36-27)26-32(2)22-14-19(28)10-12-23(22)35-26;2*1-2-4-6-5-3-1/h3*4-14,30H,3,16H2,1-2H3;2*1-5H/b3*26-24-,31-27-
• InChIKey: UVYZUJRHKJLTPF-XSNJAHBKSA-N
• XLogP: 22.62
• TPSA: 240.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.49
LogP ≤ 5	22.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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 tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine)?

The IUPAC name of tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine) (CID 155823036) is tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine).

What is the SMILES notation for tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine)?

The canonical SMILES for tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine) is CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1Cc1ccccc1.CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1Cc1ccccc1.CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccc(Cl)cc3N2C)C(=O)N1Cc1ccccc1.c1ccncc1.c1ccncc1.

What is the InChIKey of tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine)?

The InChIKey is UVYZUJRHKJLTPF-XSNJAHBKSA-N. The full InChI is InChI=1S/3C27H22ClN5OS2.2C5H5N/c3*1-3-30-20-11-9-18(15-29)13-21(20)31-27-33(16-17-7-5-4-6-8-17)25(34)24(36-27)26-32(2)22-14-19(28)10-12-23(22)35-26;2*1-2-4-6-5-3-1/h3*4-14,30H,3,16H2,1-2H3;2*1-5H/b3*26-24-,31-27-;;.

What are the key properties of tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine)?

tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine) has a molecular weight of 1754.49 g/mol, XLogP of 22.62, 15 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tris(3-[[(5Z)-3-benzyl-5-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile);bis(pyridine) is sourced from PubChem (CID 155823036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).