2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C19H15N7O4S2 — CID 16958886

About 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 16958886) has the molecular formula C19H15N7O4S2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 16958886
• Molecular Formula: C19H15N7O4S2
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.06
• IUPAC Name: 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: COc1ccccc1-n1nnnc1SCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C19H15N7O4S2/c1-30-16-8-3-2-7-15(16)25-19(22-23-24-25)32-11-17(27)21-18-20-14(10-31-18)12-5-4-6-13(9-12)26(28)29/h2-10H,11H2,1H3,(H,20,21,27)
• InChIKey: DZEQUOILIUVTTC-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 137.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
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-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 16958886) is 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is COc1ccccc1-n1nnnc1SCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.

What is the InChIKey of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?

The InChIKey is DZEQUOILIUVTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O4S2/c1-30-16-8-3-2-7-15(16)25-19(22-23-24-25)32-11-17(27)21-18-20-14(10-31-18)12-5-4-6-13(9-12)26(28)29/h2-10H,11H2,1H3,(H,20,21,27).

What are the key properties of 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?

2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 469.51 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 16958886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).