Ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C₂₂H₁₈N₈O₄S₂ — CID 135805971

About Ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

Ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805971) has the molecular formula C₂₂H₁₈N₈O₄S₂ and a molecular weight of 522.57 g/mol. Its IUPAC name is ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: Ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135805971
• Molecular Formula: C₂₂H₁₈N₈O₄S₂
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.09
• IUPAC Name: ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H18N8O4S2/c1-2-34-20(31)17-16(12-35-22-26-24-19(36-22)14-6-4-3-5-7-14)23-21-25-27-28-29(21)18(17)13-8-10-15(11-9-13)30(32)33/h3-11,18H,2,12H2,1H3,(H,23,25,28)
• InChIKey: RLXDROJKVMLYKI-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 150.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 Ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of Ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805971) is ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for Ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for Ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of Ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is RLXDROJKVMLYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O4S2/c1-2-34-20(31)17-16(12-35-22-26-24-19(36-22)14-6-4-3-5-7-14)23-21-25-27-28-29(21)18(17)13-8-10-15(11-9-13)30(32)33/h3-11,18H,2,12H2,1H3,(H,23,25,28).

What are the key properties of Ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?

Ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 522.57 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 7-(4-nitrophenyl)-5-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135805971 — identifiers, structure, computed properties (public domain)

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