tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide

C23H30IN3O2OsS- — CID 169112938

About tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide

tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide (PubChem CID 169112938) has the molecular formula C23H30IN3O2OsS- and a molecular weight of 729.71 g/mol. Its IUPAC name is tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide.

Molecular Properties

• Compound Name: tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide
• PubChem CID: 169112938
• Molecular Formula: C23H30IN3O2OsS-
• Molecular Weight: 729.71 g/mol
• Exact Mass: 731.07
• IUPAC Name: tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2nc3ccccc3s2)CC1.CC1CC=C[N-]C1.I[Os]
• InChI: InChI=1S/C17H20N2O2S.C6H10N.HI.Os/c1-17(2,3)21-16(20)19-10-8-12(9-11-19)15-18-13-6-4-5-7-14(13)22-15;1-6-3-2-4-7-5-6;;/h4-8H,9-11H2,1-3H3;2,4,6H,3,5H2,1H3;1H;/q;-1;;+1/p-1
• InChIKey: WRXRWISJUFXEDP-UHFFFAOYSA-M
• XLogP: 7.12
• TPSA: 56.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.71
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide?

The IUPAC name of tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide (CID 169112938) is tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide.

What is the SMILES notation for tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide?

The canonical SMILES for tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide is CC(C)(C)OC(=O)N1CC=C(c2nc3ccccc3s2)CC1.CC1CC=C[N-]C1.I[Os].

What is the InChIKey of tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide?

The InChIKey is WRXRWISJUFXEDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N2O2S.C6H10N.HI.Os/c1-17(2,3)21-16(20)19-10-8-12(9-11-19)15-18-13-6-4-5-7-14(13)22-15;1-6-3-2-4-7-5-6;;/h4-8H,9-11H2,1-3H3;2,4,6H,3,5H2,1H3;1H;/q;-1;;+1/p-1.

What are the key properties of tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide?

tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide has a molecular weight of 729.71 g/mol, XLogP of 7.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;iodoosmium;3-methyl-3,4-dihydro-2H-pyridin-1-ide is sourced from PubChem (CID 169112938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).