N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C16H12Br2N6O2S — CID 136780571

IUPACN-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)N/N=C\c1cc(Br)c(Br)cc1O
InChIInChI=1S/C16H12Br2N6O2S/c17-12-6-10(14(25)7-13(12)18)8-19-20-15(26)9-27-16-21-22-23-24(16)11-4-2-1-3-5-11/h1-8,25H,9H2,(H,20,26)/b19-8-
InChIKeyAFZQWXFBEXFZSP-UWVJOHFNSA-N
MW512.19 g/mol
LogP3.14
Rot. Bonds6

About N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 136780571) has the molecular formula C16H12Br2N6O2S and a molecular weight of 512.19 g/mol. Its IUPAC name is N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID136780571
Molecular FormulaC16H12Br2N6O2S
Molecular Weight512.19 g/mol
Exact Mass509.91
IUPAC NameN-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)N/N=C\c1cc(Br)c(Br)cc1O
InChIInChI=1S/C16H12Br2N6O2S/c17-12-6-10(14(25)7-13(12)18)8-19-20-15(26)9-27-16-21-22-23-24(16)11-4-2-1-3-5-11/h1-8,25H,9H2,(H,20,26)/b19-8-
InChIKeyAFZQWXFBEXFZSP-UWVJOHFNSA-N
XLogP3.14
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.19
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 135435561
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 136663443
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136863204
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3907728
N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 998134
N-[(2-hydroxyphenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
CID 137228450
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
N-[(E)-(2-bromophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71459449
N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 19577645
N-[(E)-(2-nitrophenyl)methylideneamino]-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide
CID 177375594
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 1357303
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(2-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 73325264

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 136780571) is N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1)N/N=C\c1cc(Br)c(Br)cc1O.
What is the InChIKey of N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is AFZQWXFBEXFZSP-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H12Br2N6O2S/c17-12-6-10(14(25)7-13(12)18)8-19-20-15(26)9-27-16-21-22-23-24(16)11-4-2-1-3-5-11/h1-8,25H,9H2,(H,20,26)/b19-8-.
What are the key properties of N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 512.19 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 136780571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).