N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

C16H12BrN5O3S — CID 135641852

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H12BrN5O3S/c17-12-1-2-13(23)11(7-12)8-19-20-14(24)9-26-16-22-21-15(25-16)10-3-5-18-6-4-10/h1-8,23H,9H2,(H,20,24)/b19-8+
InChIKeySMKKVFNNIWLCPR-UFWORHAWSA-N
MW434.28 g/mol
LogP2.84
Rot. Bonds6

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (PubChem CID 135641852) has the molecular formula C16H12BrN5O3S and a molecular weight of 434.28 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
PubChem CID135641852
Molecular FormulaC16H12BrN5O3S
Molecular Weight434.28 g/mol
Exact Mass432.98
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C16H12BrN5O3S/c17-12-1-2-13(23)11(7-12)8-19-20-14(24)9-26-16-22-21-15(25-16)10-3-5-18-6-4-10/h1-8,23H,9H2,(H,20,24)/b19-8+
InChIKeySMKKVFNNIWLCPR-UFWORHAWSA-N
XLogP2.84
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide (CID 135641852) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nnc(-c2ccncc2)o1)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is SMKKVFNNIWLCPR-UFWORHAWSA-N. The full InChI is InChI=1S/C16H12BrN5O3S/c17-12-1-2-13(23)11(7-12)8-19-20-14(24)9-26-16-22-21-15(25-16)10-3-5-18-6-4-10/h1-8,23H,9H2,(H,20,24)/b19-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 434.28 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135641852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).