2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide

C16H11Br2ClN6O3S — CID 136863204

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide (PubChem CID 136863204) has the molecular formula C16H11Br2ClN6O3S and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 136863204
• Molecular Formula: C16H11Br2ClN6O3S
• Molecular Weight: 562.63 g/mol
• Exact Mass: 559.87
• IUPAC Name: 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
• SMILES: O=C(CSc1nnnn1-c1ccc(Cl)cc1)N/N=C\c1cc(Br)c(O)c(Br)c1O
• InChI: InChI=1S/C16H11Br2ClN6O3S/c17-11-5-8(14(27)13(18)15(11)28)6-20-21-12(26)7-29-16-22-23-24-25(16)10-3-1-9(19)2-4-10/h1-6,27-28H,7H2,(H,21,26)/b20-6-
• InChIKey: YCLKKAKJLFESBO-IOXNKQMXSA-N
• XLogP: 3.49
• TPSA: 125.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide (CID 136863204) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide is O=C(CSc1nnnn1-c1ccc(Cl)cc1)N/N=C\c1cc(Br)c(O)c(Br)c1O.

What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide?

The InChIKey is YCLKKAKJLFESBO-IOXNKQMXSA-N. The full InChI is InChI=1S/C16H11Br2ClN6O3S/c17-11-5-8(14(27)13(18)15(11)28)6-20-21-12(26)7-29-16-22-23-24-25(16)10-3-1-9(19)2-4-10/h1-6,27-28H,7H2,(H,21,26)/b20-6-.

What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide?

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 562.63 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136863204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).