N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine

C18H12BrN5O3S — CID 22534405

About N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine

N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine (PubChem CID 22534405) has the molecular formula C18H12BrN5O3S and a molecular weight of 458.30 g/mol. Its IUPAC name is N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
• PubChem CID: 22534405
• Molecular Formula: C18H12BrN5O3S
• Molecular Weight: 458.30 g/mol
• Exact Mass: 456.98
• IUPAC Name: N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
• SMILES: Cc1cccc2sc(Nc3ncnc(Oc4ccc(Br)cc4)c3[N+](=O)[O-])nc12
• InChI: InChI=1S/C18H12BrN5O3S/c1-10-3-2-4-13-14(10)22-18(28-13)23-16-15(24(25)26)17(21-9-20-16)27-12-7-5-11(19)6-8-12/h2-9H,1H3,(H,20,21,22,23)
• InChIKey: KSUXCBFGBDVIGZ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.30
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine?

The IUPAC name of N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine (CID 22534405) is N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine is Cc1cccc2sc(Nc3ncnc(Oc4ccc(Br)cc4)c3[N+](=O)[O-])nc12.

What is the InChIKey of N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine?

The InChIKey is KSUXCBFGBDVIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN5O3S/c1-10-3-2-4-13-14(10)22-18(28-13)23-16-15(24(25)26)17(21-9-20-16)27-12-7-5-11(19)6-8-12/h2-9H,1H3,(H,20,21,22,23).

What are the key properties of N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine?

N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine has a molecular weight of 458.30 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 22534405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).