(2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C26H29N3OS — CID 132669413

About (2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 132669413) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is (2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: (2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 132669413
• Molecular Formula: C26H29N3OS
• Molecular Weight: 431.61 g/mol
• Exact Mass: 431.20
• IUPAC Name: (2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: Cc1cc2c(cc1/C=c1\sc3nc4ccccc4n3c1=O)C(C)CC(C)(C)N2C(C)C
• InChI: InChI=1S/C26H29N3OS/c1-15(2)29-22-11-16(3)18(12-19(22)17(4)14-26(29,5)6)13-23-24(30)28-21-10-8-7-9-20(21)27-25(28)31-23/h7-13,15,17H,14H2,1-6H3/b23-13-
• InChIKey: DKLKLRYNMZSJEG-QRVIBDJDSA-N
• XLogP: 5.27
• TPSA: 37.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of (2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 132669413) is (2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for (2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for (2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc2c(cc1/C=c1\sc3nc4ccccc4n3c1=O)C(C)CC(C)(C)N2C(C)C.

What is the InChIKey of (2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is DKLKLRYNMZSJEG-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-15(2)29-22-11-16(3)18(12-19(22)17(4)14-26(29,5)6)13-23-24(30)28-21-10-8-7-9-20(21)27-25(28)31-23/h7-13,15,17H,14H2,1-6H3/b23-13-.

What are the key properties of (2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

(2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 431.61 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 132669413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).