N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide

C18H16N4O6S — CID 126177735

IUPACN-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1ccccc1OCc1nn(CC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c(=S)o1
InChIInChI=1S/C18H16N4O6S/c1-11-4-2-3-5-15(11)27-10-17-20-21(18(29)28-17)9-16(24)19-12-6-7-14(23)13(8-12)22(25)26/h2-8,23H,9-10H2,1H3,(H,19,24)
InChIKeyBQSPPOIZHJJVMW-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.35
Rot. Bonds7

About N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide

N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 126177735) has the molecular formula C18H16N4O6S and a molecular weight of 416.42 g/mol. Its IUPAC name is N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
PubChem CID126177735
Molecular FormulaC18H16N4O6S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC NameN-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1ccccc1OCc1nn(CC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c(=S)o1
InChIInChI=1S/C18H16N4O6S/c1-11-4-2-3-5-15(11)27-10-17-20-21(18(29)28-17)9-16(24)19-12-6-7-14(23)13(8-12)22(25)26/h2-8,23H,9-10H2,1H3,(H,19,24)
InChIKeyBQSPPOIZHJJVMW-UHFFFAOYSA-N
XLogP3.35
TPSA132.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126181899
N-(5-chloro-2-methoxyphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126166583
2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126173985
2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126168566
2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide
CID 4751381
N-(2-methyl-4-nitrophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126165228
N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126164686
N-(4-methyl-3-nitrophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5036267
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126178383
N-[[4-ethyl-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-5-sulfanylidene-1,2,4-triazol-3-yl]methyl]-2-methylbenzamide
CID 126162379
2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19521318
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide
CID 25299288

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The IUPAC name of N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (CID 126177735) is N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is Cc1ccccc1OCc1nn(CC(=O)Nc2ccc(O)c([N+](=O)[O-])c2)c(=S)o1.
What is the InChIKey of N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The InChIKey is BQSPPOIZHJJVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6S/c1-11-4-2-3-5-15(11)27-10-17-20-21(18(29)28-17)9-16(24)19-12-6-7-14(23)13(8-12)22(25)26/h2-8,23H,9-10H2,1H3,(H,19,24).
What are the key properties of N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 416.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 126177735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).