N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C19H14N8O5S — CID 22534334

About N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 22534334) has the molecular formula C19H14N8O5S and a molecular weight of 466.44 g/mol. Its IUPAC name is N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

• Compound Name: N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
• PubChem CID: 22534334
• Molecular Formula: C19H14N8O5S
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.08
• IUPAC Name: N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
• SMILES: Cc1cccc2sc(Nc3ncnc(NNC(=O)c4cccc([N+](=O)[O-])c4)c3[N+](=O)[O-])nc12
• InChI: InChI=1S/C19H14N8O5S/c1-10-4-2-7-13-14(10)22-19(33-13)23-16-15(27(31)32)17(21-9-20-16)24-25-18(28)11-5-3-6-12(8-11)26(29)30/h2-9H,1H3,(H,25,28)(H2,20,21,22,23,24)
• InChIKey: PURJQXYBCLBMLA-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 178.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
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'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?

The IUPAC name of N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 22534334) is N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

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

The canonical SMILES for N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is Cc1cccc2sc(Nc3ncnc(NNC(=O)c4cccc([N+](=O)[O-])c4)c3[N+](=O)[O-])nc12.

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

The InChIKey is PURJQXYBCLBMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N8O5S/c1-10-4-2-7-13-14(10)22-19(33-13)23-16-15(27(31)32)17(21-9-20-16)24-25-18(28)11-5-3-6-12(8-11)26(29)30/h2-9H,1H3,(H,25,28)(H2,20,21,22,23,24).

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

N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 466.44 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 22534334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).