N-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C18H12BrCl2N5O6S — CID 137173954

IUPACN-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)N/N=C\c1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12BrCl2N5O6S/c19-11-3-9(4-13(17(11)28)26(29)30)6-22-23-15(27)8-33-18-25-24-16(32-18)7-31-14-2-1-10(20)5-12(14)21/h1-6,28H,7-8H2,(H,23,27)/b22-6-
InChIKeyNRFDWNVOEATNPQ-HCDFXORVSA-N
MW577.20 g/mol
LogP4.57
Rot. Bonds9

About N-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 137173954) has the molecular formula C18H12BrCl2N5O6S and a molecular weight of 577.20 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID137173954
Molecular FormulaC18H12BrCl2N5O6S
Molecular Weight577.20 g/mol
Exact Mass574.91
IUPAC NameN-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)N/N=C\c1cc(Br)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H12BrCl2N5O6S/c19-11-3-9(4-13(17(11)28)26(29)30)6-22-23-15(27)8-33-18-25-24-16(32-18)7-31-14-2-1-10(20)5-12(14)21/h1-6,28H,7-8H2,(H,23,27)/b22-6-
InChIKeyNRFDWNVOEATNPQ-HCDFXORVSA-N
XLogP4.57
TPSA152.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.20
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 137173954) is N-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)N/N=C\c1cc(Br)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is NRFDWNVOEATNPQ-HCDFXORVSA-N. The full InChI is InChI=1S/C18H12BrCl2N5O6S/c19-11-3-9(4-13(17(11)28)26(29)30)6-22-23-15(27)8-33-18-25-24-16(32-18)7-31-14-2-1-10(20)5-12(14)21/h1-6,28H,7-8H2,(H,23,27)/b22-6-.
What are the key properties of N-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 577.20 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 137173954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).