N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide

C29H24FN7O5S — CID 136612146

About N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide

N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 136612146) has the molecular formula C29H24FN7O5S and a molecular weight of 601.62 g/mol. Its IUPAC name is N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 136612146
• Molecular Formula: C29H24FN7O5S
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.15
• IUPAC Name: N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
• SMILES: CN1CCN(c2cc3c(NC(=O)c4csc(-c5ccccc5O)n4)nc(C=Cc4ccc([N+](=O)[O-])o4)nc3cc2F)CC1
• InChI: InChI=1S/C29H24FN7O5S/c1-35-10-12-36(13-11-35)23-14-19-21(15-20(23)30)31-25(8-6-17-7-9-26(42-17)37(40)41)33-27(19)34-28(39)22-16-43-29(32-22)18-4-2-3-5-24(18)38/h2-9,14-16,38H,10-13H2,1H3,(H,31,33,34,39)
• InChIKey: ICTZWJUTXFLIPL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 150.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide (CID 136612146) is N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide is CN1CCN(c2cc3c(NC(=O)c4csc(-c5ccccc5O)n4)nc(C=Cc4ccc([N+](=O)[O-])o4)nc3cc2F)CC1.

What is the InChIKey of N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?

The InChIKey is ICTZWJUTXFLIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O5S/c1-35-10-12-36(13-11-35)23-14-19-21(15-20(23)30)31-25(8-6-17-7-9-26(42-17)37(40)41)33-27(19)34-28(39)22-16-43-29(32-22)18-4-2-3-5-24(18)38/h2-9,14-16,38H,10-13H2,1H3,(H,31,33,34,39).

What are the key properties of N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?

N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 601.62 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-fluoro-6-(4-methylpiperazin-1-yl)-2-[2-(5-nitrofuran-2-yl)ethenyl]quinazolin-4-yl]-2-(2-hydroxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 136612146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).