7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine

C26H27FN6O2S — CID 171088998

About 7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine

7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 171088998) has the molecular formula C26H27FN6O2S and a molecular weight of 506.61 g/mol. Its IUPAC name is 7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

• Compound Name: 7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine
• PubChem CID: 171088998
• Molecular Formula: C26H27FN6O2S
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.19
• IUPAC Name: 7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine
• SMILES: C/C(Oc1cc(N2CCN(C)CC2)cc2ncnc(Nc3ccc4ncsc4c3F)c12)=C1\CCCO1
• InChI: InChI=1S/C26H27FN6O2S/c1-16(21-4-3-11-34-21)35-22-13-17(33-9-7-32(2)8-10-33)12-20-23(22)26(29-14-28-20)31-18-5-6-19-25(24(18)27)36-15-30-19/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,28,29,31)/b21-16-
• InChIKey: ZTODWSMPNQKYDM-PGMHBOJBSA-N
• XLogP: 5.29
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine?

The IUPAC name of 7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine (CID 171088998) is 7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine.

What is the SMILES notation for 7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine?

The canonical SMILES for 7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine is C/C(Oc1cc(N2CCN(C)CC2)cc2ncnc(Nc3ccc4ncsc4c3F)c12)=C1\CCCO1.

What is the InChIKey of 7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine?

The InChIKey is ZTODWSMPNQKYDM-PGMHBOJBSA-N. The full InChI is InChI=1S/C26H27FN6O2S/c1-16(21-4-3-11-34-21)35-22-13-17(33-9-7-32(2)8-10-33)12-20-23(22)26(29-14-28-20)31-18-5-6-19-25(24(18)27)36-15-30-19/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,28,29,31)/b21-16-.

What are the key properties of 7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine?

7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 506.61 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-N-[7-(4-methylpiperazin-1-yl)-5-[(1Z)-1-(oxolan-2-ylidene)ethoxy]quinazolin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 171088998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).