tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate

C22H25N3O3S — CID 160853162

About tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate

tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate (PubChem CID 160853162) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate
• PubChem CID: 160853162
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate
• SMILES: C/N=C(/c1csc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ccccc23)n1)C(C)C
• InChI: InChI=1S/C22H25N3O3S/c1-13(2)18(23-6)16-12-29-20(24-16)19(26)15-11-25(21(27)28-22(3,4)5)17-10-8-7-9-14(15)17/h7-13H,1-6H3/b23-18+
• InChIKey: SJNHRFXQIVXJNF-PTGBLXJZSA-N
• XLogP: 5.19
• TPSA: 73.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate (CID 160853162) is tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate is C/N=C(/c1csc(C(=O)c2cn(C(=O)OC(C)(C)C)c3ccccc23)n1)C(C)C.

What is the InChIKey of tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate?

The InChIKey is SJNHRFXQIVXJNF-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-13(2)18(23-6)16-12-29-20(24-16)19(26)15-11-25(21(27)28-22(3,4)5)17-10-8-7-9-14(15)17/h7-13H,1-6H3/b23-18+.

What are the key properties of tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate?

tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(N-methyl-C-propan-2-ylcarbonimidoyl)-1,3-thiazole-2-carbonyl]indole-1-carboxylate is sourced from PubChem (CID 160853162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).