2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide

C16H9N5O6S — CID 155923811

IUPAC2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
SMILESO=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9N5O6S/c22-13(9-4-6-11(7-5-9)20(24)25)14(23)17-16-19-18-15(28-16)10-2-1-3-12(8-10)21(26)27/h1-8H,(H,17,19,23)
InChIKeyAMUPVBYJILOVRP-UHFFFAOYSA-N
MW399.34 g/mol
LogP2.84
Rot. Bonds6

About 2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide

2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide (PubChem CID 155923811) has the molecular formula C16H9N5O6S and a molecular weight of 399.34 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
PubChem CID155923811
Molecular FormulaC16H9N5O6S
Molecular Weight399.34 g/mol
Exact Mass399.03
IUPAC Name2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
SMILESO=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9N5O6S/c22-13(9-4-6-11(7-5-9)20(24)25)14(23)17-16-19-18-15(28-16)10-2-1-3-12(8-10)21(26)27/h1-8H,(H,17,19,23)
InChIKeyAMUPVBYJILOVRP-UHFFFAOYSA-N
XLogP2.84
TPSA158.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide
CID 155925494
3,5-dichloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23850418
4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1087665
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 825391
2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4305236
3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45018627
5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4142059
2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4248743
(2S)-2-(4-methylphenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121144
2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 16815374
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 810799
methyl 2-[1-[[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 5214878

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide?
The IUPAC name of 2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide (CID 155923811) is 2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide.
What is the SMILES notation for 2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide?
The canonical SMILES for 2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide is O=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide?
The InChIKey is AMUPVBYJILOVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N5O6S/c22-13(9-4-6-11(7-5-9)20(24)25)14(23)17-16-19-18-15(28-16)10-2-1-3-12(8-10)21(26)27/h1-8H,(H,17,19,23).
What are the key properties of 2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide?
2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide has a molecular weight of 399.34 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide is sourced from PubChem (CID 155923811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).