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

C19H14ClN5O3S — CID 22534365

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

N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine (PubChem CID 22534365) has the molecular formula C19H14ClN5O3S and a molecular weight of 427.87 g/mol. Its IUPAC name is N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
• PubChem CID: 22534365
• Molecular Formula: C19H14ClN5O3S
• Molecular Weight: 427.87 g/mol
• Exact Mass: 427.05
• IUPAC Name: N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
• SMILES: Cc1cc(Oc2ncnc(Nc3nc4c(C)cccc4s3)c2[N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C19H14ClN5O3S/c1-10-4-3-5-14-15(10)23-19(29-14)24-17-16(25(26)27)18(22-9-21-17)28-12-6-7-13(20)11(2)8-12/h3-9H,1-2H3,(H,21,22,23,24)
• InChIKey: NGNSPVFGYAOGBH-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.87
LogP ≤ 5	5.80
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-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine?

The IUPAC name of N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine (CID 22534365) is N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine.

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

The canonical SMILES for N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine is Cc1cc(Oc2ncnc(Nc3nc4c(C)cccc4s3)c2[N+](=O)[O-])ccc1Cl.

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

The InChIKey is NGNSPVFGYAOGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3S/c1-10-4-3-5-14-15(10)23-19(29-14)24-17-16(25(26)27)18(22-9-21-17)28-12-6-7-13(20)11(2)8-12/h3-9H,1-2H3,(H,21,22,23,24).

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

N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine has a molecular weight of 427.87 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 22534365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).