2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide

C13H12N8O3S2 — CID 3278642

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide (PubChem CID 3278642) has the molecular formula C13H12N8O3S2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
• PubChem CID: 3278642
• Molecular Formula: C13H12N8O3S2
• Molecular Weight: 392.43 g/mol
• Exact Mass: 392.05
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
• SMILES: CC(Cn1nnc([N+](=O)[O-])n1)=NNC(=O)CSc1nc2ccccc2s1
• InChI: InChI=1S/C13H12N8O3S2/c1-8(6-20-18-12(17-19-20)21(23)24)15-16-11(22)7-25-13-14-9-4-2-3-5-10(9)26-13/h2-5H,6-7H2,1H3,(H,16,22)
• InChIKey: NEHFJEMILRXZLE-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 141.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.43
LogP ≤ 5	1.48
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 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide (CID 3278642) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide is CC(Cn1nnc([N+](=O)[O-])n1)=NNC(=O)CSc1nc2ccccc2s1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?

The InChIKey is NEHFJEMILRXZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N8O3S2/c1-8(6-20-18-12(17-19-20)21(23)24)15-16-11(22)7-25-13-14-9-4-2-3-5-10(9)26-13/h2-5H,6-7H2,1H3,(H,16,22).

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide has a molecular weight of 392.43 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide is sourced from PubChem (CID 3278642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).