3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one

C26H29N7O2S — CID 171088773

About 3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one

3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one (PubChem CID 171088773) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
• PubChem CID: 171088773
• Molecular Formula: C26H29N7O2S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.21
• IUPAC Name: 3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
• SMILES: C/N=C/C(=C\N)c1cc(OCC2(C)CCN(C)C2=O)c2c(Nc3ccc4c(c3)SCN4)ncnc2c1
• InChI: InChI=1S/C26H29N7O2S/c1-26(6-7-33(3)25(26)34)13-35-21-9-16(17(11-27)12-28-2)8-20-23(21)24(30-14-29-20)32-18-4-5-19-22(10-18)36-15-31-19/h4-5,8-12,14,31H,6-7,13,15,27H2,1-3H3,(H,29,30,32)/b17-11+,28-12+
• InChIKey: ZJPMJOYMFPZSHJ-QYHALBQMSA-N
• XLogP: 4.10
• TPSA: 117.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one?

The IUPAC name of 3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one (CID 171088773) is 3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one.

What is the SMILES notation for 3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one?

The canonical SMILES for 3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one is C/N=C/C(=C\N)c1cc(OCC2(C)CCN(C)C2=O)c2c(Nc3ccc4c(c3)SCN4)ncnc2c1.

What is the InChIKey of 3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one?

The InChIKey is ZJPMJOYMFPZSHJ-QYHALBQMSA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-26(6-7-33(3)25(26)34)13-35-21-9-16(17(11-27)12-28-2)8-20-23(21)24(30-14-29-20)32-18-4-5-19-22(10-18)36-15-31-19/h4-5,8-12,14,31H,6-7,13,15,27H2,1-3H3,(H,29,30,32)/b17-11+,28-12+.

What are the key properties of 3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one?

3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one has a molecular weight of 503.63 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one is sourced from PubChem (CID 171088773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).