2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C19H15N3O5S — CID 16852004

About 2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16852004) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is 2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 16852004
• Molecular Formula: C19H15N3O5S
• Molecular Weight: 397.41 g/mol
• Exact Mass: 397.07
• IUPAC Name: 2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2cccc(OC)c2OC)sc2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C19H15N3O5S/c1-4-10-21-14-11-12(22(24)25)8-9-16(14)28-19(21)20-18(23)13-6-5-7-15(26-2)17(13)27-3/h1,5-9,11H,10H2,2-3H3/b20-19-
• InChIKey: LJGMMHAEFJOHLZ-VXPUYCOJSA-N
• XLogP: 3.00
• TPSA: 95.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.41
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 16852004) is 2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2cccc(OC)c2OC)sc2ccc([N+](=O)[O-])cc21.

What is the InChIKey of 2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is LJGMMHAEFJOHLZ-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H15N3O5S/c1-4-10-21-14-11-12(22(24)25)8-9-16(14)28-19(21)20-18(23)13-6-5-7-15(26-2)17(13)27-3/h1,5-9,11H,10H2,2-3H3/b20-19-.

What are the key properties of 2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 397.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16852004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).