benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

C24H17N5O3S — CID 71529627

About benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate

benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (PubChem CID 71529627) has the molecular formula C24H17N5O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

Molecular Properties

• Compound Name: benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
• PubChem CID: 71529627
• Molecular Formula: C24H17N5O3S
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.11
• IUPAC Name: benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate
• SMILES: [H]/N=C(\OCc1ccccc1)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1
• InChI: InChI=1S/C24H17N5O3S/c25-22(30-11-14-4-2-1-3-5-14)24-29-17-8-7-16-20(21(17)33-24)23(27-12-26-16)28-15-6-9-18-19(10-15)32-13-31-18/h1-10,12,25H,11,13H2,(H,26,27,28)/b25-22-
• InChIKey: MDPBVLVUPMAUIA-LVWGJNHUSA-N
• XLogP: 5.25
• TPSA: 102.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?

The IUPAC name of benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate (CID 71529627) is benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate.

What is the SMILES notation for benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?

The canonical SMILES for benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is [H]/N=C(\OCc1ccccc1)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1.

What is the InChIKey of benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?

The InChIKey is MDPBVLVUPMAUIA-LVWGJNHUSA-N. The full InChI is InChI=1S/C24H17N5O3S/c25-22(30-11-14-4-2-1-3-5-14)24-29-17-8-7-16-20(21(17)33-24)23(27-12-26-16)28-15-6-9-18-19(10-15)32-13-31-18/h1-10,12,25H,11,13H2,(H,26,27,28)/b25-22-.

What are the key properties of benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate?

benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate has a molecular weight of 455.50 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 9-(1,3-benzodioxol-5-ylamino)-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate is sourced from PubChem (CID 71529627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).