4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole

C27H30N6OS2 — CID 158375345

About 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole

4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole (PubChem CID 158375345) has the molecular formula C27H30N6OS2 and a molecular weight of 518.71 g/mol. Its IUPAC name is 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole.

Molecular Properties

• Compound Name: 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole
• PubChem CID: 158375345
• Molecular Formula: C27H30N6OS2
• Molecular Weight: 518.71 g/mol
• Exact Mass: 518.19
• IUPAC Name: 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole
• SMILES: C=C1S/C(=N\c2cc(C#N)ccc2NCC)N(Cc2cccnc2)C1=O.CN1CSC2=C1CCCC2
• InChI: InChI=1S/C19H17N5OS.C8H13NS/c1-3-22-16-7-6-14(10-20)9-17(16)23-19-24(18(25)13(2)26-19)12-15-5-4-8-21-11-15;1-9-6-10-8-5-3-2-4-7(8)9/h4-9,11,22H,2-3,12H2,1H3;2-6H2,1H3/b23-19-
• InChIKey: GVCSEZKAEWKUKM-PDEWKSAASA-N
• XLogP: 6.07
• TPSA: 84.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.71
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole?

The IUPAC name of 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole (CID 158375345) is 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole.

What is the SMILES notation for 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole?

The canonical SMILES for 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole is C=C1S/C(=N\c2cc(C#N)ccc2NCC)N(Cc2cccnc2)C1=O.CN1CSC2=C1CCCC2.

What is the InChIKey of 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole?

The InChIKey is GVCSEZKAEWKUKM-PDEWKSAASA-N. The full InChI is InChI=1S/C19H17N5OS.C8H13NS/c1-3-22-16-7-6-14(10-20)9-17(16)23-19-24(18(25)13(2)26-19)12-15-5-4-8-21-11-15;1-9-6-10-8-5-3-2-4-7(8)9/h4-9,11,22H,2-3,12H2,1H3;2-6H2,1H3/b23-19-;.

What are the key properties of 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole?

4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole has a molecular weight of 518.71 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(ethylamino)-3-[[5-methylidene-4-oxo-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-2-ylidene]amino]benzonitrile;3-methyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole is sourced from PubChem (CID 158375345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).