(3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one

C23H19N3OS — CID 70684407

About (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one

(3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one (PubChem CID 70684407) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one.

Molecular Properties

• Compound Name: (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one
• PubChem CID: 70684407
• Molecular Formula: C23H19N3OS
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.12
• IUPAC Name: (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one
• SMILES: Cc1ccc(-c2nc3sc(C)cn3c2/C=C2/C(=O)N(C)c3ccccc32)cc1
• InChI: InChI=1S/C23H19N3OS/c1-14-8-10-16(11-9-14)21-20(26-13-15(2)28-23(26)24-21)12-18-17-6-4-5-7-19(17)25(3)22(18)27/h4-13H,1-3H3/b18-12+
• InChIKey: XWCDBBXXBSHIFA-LDADJPATSA-N
• XLogP: 5.20
• TPSA: 37.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.49
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one?

The IUPAC name of (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one (CID 70684407) is (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one.

What is the SMILES notation for (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one?

The canonical SMILES for (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one is Cc1ccc(-c2nc3sc(C)cn3c2/C=C2/C(=O)N(C)c3ccccc32)cc1.

What is the InChIKey of (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one?

The InChIKey is XWCDBBXXBSHIFA-LDADJPATSA-N. The full InChI is InChI=1S/C23H19N3OS/c1-14-8-10-16(11-9-14)21-20(26-13-15(2)28-23(26)24-21)12-18-17-6-4-5-7-19(17)25(3)22(18)27/h4-13H,1-3H3/b18-12+.

What are the key properties of (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one?

(3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one has a molecular weight of 385.49 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one is sourced from PubChem (CID 70684407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).