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

C20H17N7O5S — CID 22535175

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

2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22535175) has the molecular formula C20H17N7O5S and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

• Compound Name: 2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
• PubChem CID: 22535175
• Molecular Formula: C20H17N7O5S
• Molecular Weight: 467.47 g/mol
• Exact Mass: 467.10
• IUPAC Name: 2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
• SMILES: COc1ccc2nc(Nc3ncnc(NNC(=O)c4ccccc4OC)c3[N+](=O)[O-])sc2c1
• InChI: InChI=1S/C20H17N7O5S/c1-31-11-7-8-13-15(9-11)33-20(23-13)24-17-16(27(29)30)18(22-10-21-17)25-26-19(28)12-5-3-4-6-14(12)32-2/h3-10H,1-2H3,(H,26,28)(H2,21,22,23,24,25)
• InChIKey: IMXAQBGXTOJLBU-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 153.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.47
LogP ≤ 5	3.51
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 2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?

The IUPAC name of 2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 22535175) is 2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.

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

The canonical SMILES for 2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is COc1ccc2nc(Nc3ncnc(NNC(=O)c4ccccc4OC)c3[N+](=O)[O-])sc2c1.

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

The InChIKey is IMXAQBGXTOJLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O5S/c1-31-11-7-8-13-15(9-11)33-20(23-13)24-17-16(27(29)30)18(22-10-21-17)25-26-19(28)12-5-3-4-6-14(12)32-2/h3-10H,1-2H3,(H,26,28)(H2,21,22,23,24,25).

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

2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 467.47 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).