tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate

C18H23N5O4S — CID 129275064

About tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate

tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate (PubChem CID 129275064) has the molecular formula C18H23N5O4S and a molecular weight of 405.48 g/mol. Its IUPAC name is tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate
• PubChem CID: 129275064
• Molecular Formula: C18H23N5O4S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.15
• IUPAC Name: tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate
• SMILES: C=CCON1C(=O)N2CC1c1scnc1C2C1=NCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H23N5O4S/c1-5-8-26-23-11-9-22(16(23)24)13(12-14(11)28-10-20-12)15-19-6-7-21(15)17(25)27-18(2,3)4/h5,10-11,13H,1,6-9H2,2-4H3
• InChIKey: CLAOXSWYBXXUKO-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 87.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate?

The IUPAC name of tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate (CID 129275064) is tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate?

The canonical SMILES for tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate is C=CCON1C(=O)N2CC1c1scnc1C2C1=NCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate?

The InChIKey is CLAOXSWYBXXUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4S/c1-5-8-26-23-11-9-22(16(23)24)13(12-14(11)28-10-20-12)15-19-6-7-21(15)17(25)27-18(2,3)4/h5,10-11,13H,1,6-9H2,2-4H3.

What are the key properties of tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate?

tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate has a molecular weight of 405.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(9-oxo-10-prop-2-enoxy-3-thia-5,8,10-triazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-7-yl)-4,5-dihydroimidazole-1-carboxylate is sourced from PubChem (CID 129275064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).