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

C19H14N8O6S — CID 22535170

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

N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (PubChem CID 22535170) has the molecular formula C19H14N8O6S and a molecular weight of 482.44 g/mol. Its IUPAC name is N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.

Molecular Properties

• Compound Name: N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
• PubChem CID: 22535170
• Molecular Formula: C19H14N8O6S
• Molecular Weight: 482.44 g/mol
• Exact Mass: 482.08
• IUPAC Name: N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
• SMILES: COc1ccc2nc(Nc3ncnc(NNC(=O)c4ccc([N+](=O)[O-])cc4)c3[N+](=O)[O-])sc2c1
• InChI: InChI=1S/C19H14N8O6S/c1-33-12-6-7-13-14(8-12)34-19(22-13)23-16-15(27(31)32)17(21-9-20-16)24-25-18(28)10-2-4-11(5-3-10)26(29)30/h2-9H,1H3,(H,25,28)(H2,20,21,22,23,24)
• InChIKey: ZTWDUPNYCDWGMY-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 187.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.44
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide?

The IUPAC name of N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide (CID 22535170) is N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide.

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

The canonical SMILES for N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is COc1ccc2nc(Nc3ncnc(NNC(=O)c4ccc([N+](=O)[O-])cc4)c3[N+](=O)[O-])sc2c1.

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

The InChIKey is ZTWDUPNYCDWGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N8O6S/c1-33-12-6-7-13-14(8-12)34-19(22-13)23-16-15(27(31)32)17(21-9-20-16)24-25-18(28)10-2-4-11(5-3-10)26(29)30/h2-9H,1H3,(H,25,28)(H2,20,21,22,23,24).

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

N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide has a molecular weight of 482.44 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide is sourced from PubChem (CID 22535170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).