2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol

C24H26N6O3S — CID 171089265

About 2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol

2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol (PubChem CID 171089265) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol
• PubChem CID: 171089265
• Molecular Formula: C24H26N6O3S
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.18
• IUPAC Name: 2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol
• SMILES: C/N=C/C(=CN)c1cc(O[C@H](C)C(CO)CO)c2c(Nc3ccc4ncsc4c3)ncnc2c1
• InChI: InChI=1S/C24H26N6O3S/c1-14(17(10-31)11-32)33-21-6-15(16(8-25)9-26-2)5-20-23(21)24(28-12-27-20)30-18-3-4-19-22(7-18)34-13-29-19/h3-9,12-14,17,31-32H,10-11,25H2,1-2H3,(H,27,28,30)/b16-8?,26-9+/t14-/m1/s1
• InChIKey: SBEXRJUYDURUKW-TXDCDLBZSA-N
• XLogP: 3.35
• TPSA: 138.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol?

The IUPAC name of 2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol (CID 171089265) is 2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol.

What is the SMILES notation for 2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol?

The canonical SMILES for 2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol is C/N=C/C(=CN)c1cc(O[C@H](C)C(CO)CO)c2c(Nc3ccc4ncsc4c3)ncnc2c1.

What is the InChIKey of 2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol?

The InChIKey is SBEXRJUYDURUKW-TXDCDLBZSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-14(17(10-31)11-32)33-21-6-15(16(8-25)9-26-2)5-20-23(21)24(28-12-27-20)30-18-3-4-19-22(7-18)34-13-29-19/h3-9,12-14,17,31-32H,10-11,25H2,1-2H3,(H,27,28,30)/b16-8?,26-9+/t14-/m1/s1.

What are the key properties of 2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol?

2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol has a molecular weight of 478.58 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-(1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxyethyl]propane-1,3-diol is sourced from PubChem (CID 171089265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).