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

C33H35N7O2S2 — CID 91226879

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

3-[[3-benzyl-5-[6-[ethyl(morpholin-4-yl)amino]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (PubChem CID 91226879) has the molecular formula C33H35N7O2S2 and a molecular weight of 625.82 g/mol. Its IUPAC name is 3-[[3-benzyl-5-[6-[ethyl(morpholin-4-yl)amino]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

Molecular Properties

• Compound Name: 3-[[3-benzyl-5-[6-[ethyl(morpholin-4-yl)amino]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
• PubChem CID: 91226879
• Molecular Formula: C33H35N7O2S2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.23
• IUPAC Name: 3-[[3-benzyl-5-[6-[ethyl(morpholin-4-yl)amino]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile
• SMILES: CCNc1ccc(C#N)cc1/N=C1\SC(=C2Sc3cc(N(CC)N4CCOCC4)ccc3N2C)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C33H35N7O2S2/c1-4-35-26-13-11-24(21-34)19-27(26)36-33-39(22-23-9-7-6-8-10-23)31(41)30(44-33)32-37(3)28-14-12-25(20-29(28)43-32)40(5-2)38-15-17-42-18-16-38/h6-14,19-20,35H,4-5,15-18,22H2,1-3H3/b32-30?,36-33-
• InChIKey: GVAZGHWJWKHAJA-ATXYEBJISA-N
• XLogP: 6.24
• TPSA: 87.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 3-[[3-benzyl-5-[6-[ethyl(morpholin-4-yl)amino]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile (CID 91226879) is 3-[[3-benzyl-5-[6-[ethyl(morpholin-4-yl)amino]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile.

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

The canonical SMILES for 3-[[3-benzyl-5-[6-[ethyl(morpholin-4-yl)amino]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is CCNc1ccc(C#N)cc1/N=C1\SC(=C2Sc3cc(N(CC)N4CCOCC4)ccc3N2C)C(=O)N1Cc1ccccc1.

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

The InChIKey is GVAZGHWJWKHAJA-ATXYEBJISA-N. The full InChI is InChI=1S/C33H35N7O2S2/c1-4-35-26-13-11-24(21-34)19-27(26)36-33-39(22-23-9-7-6-8-10-23)31(41)30(44-33)32-37(3)28-14-12-25(20-29(28)43-32)40(5-2)38-15-17-42-18-16-38/h6-14,19-20,35H,4-5,15-18,22H2,1-3H3/b32-30?,36-33-.

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

3-[[3-benzyl-5-[6-[ethyl(morpholin-4-yl)amino]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile has a molecular weight of 625.82 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-benzyl-5-[6-[ethyl(morpholin-4-yl)amino]-3-methyl-1,3-benzothiazol-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-(ethylamino)benzonitrile is sourced from PubChem (CID 91226879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).