3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide

C17H15N5O6S2 — CID 45022644

About 3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide

3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 45022644) has the molecular formula C17H15N5O6S2 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 45022644
• Molecular Formula: C17H15N5O6S2
• Molecular Weight: 449.47 g/mol
• Exact Mass: 449.05
• IUPAC Name: 3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: COc1cc(C(=O)Nc2nnc(/N=C/c3ccc([N+](=O)[O-])s3)s2)cc(OC)c1OC
• InChI: InChI=1S/C17H15N5O6S2/c1-26-11-6-9(7-12(27-2)14(11)28-3)15(23)19-17-21-20-16(30-17)18-8-10-4-5-13(29-10)22(24)25/h4-8H,1-3H3,(H,19,21,23)/b18-8+
• InChIKey: QLCBVSDKUQASTL-QGMBQPNBSA-N
• XLogP: 3.54
• TPSA: 138.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.47
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide (CID 45022644) is 3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide is COc1cc(C(=O)Nc2nnc(/N=C/c3ccc([N+](=O)[O-])s3)s2)cc(OC)c1OC.

What is the InChIKey of 3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is QLCBVSDKUQASTL-QGMBQPNBSA-N. The full InChI is InChI=1S/C17H15N5O6S2/c1-26-11-6-9(7-12(27-2)14(11)28-3)15(23)19-17-21-20-16(30-17)18-8-10-4-5-13(29-10)22(24)25/h4-8H,1-3H3,(H,19,21,23)/b18-8+.

What are the key properties of 3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide?

3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 449.47 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[5-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 45022644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).