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

C16H10N4O4S — CID 155925494

IUPACN-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide
SMILESO=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)C(=O)c1ccccc1
InChIInChI=1S/C16H10N4O4S/c21-13(10-5-2-1-3-6-10)14(22)17-16-19-18-15(25-16)11-7-4-8-12(9-11)20(23)24/h1-9H,(H,17,19,22)
InChIKeyZZNLNTBVRFBCMH-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.93
Rot. Bonds5

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

N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide (PubChem CID 155925494) has the molecular formula C16H10N4O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide
PubChem CID155925494
Molecular FormulaC16H10N4O4S
Molecular Weight354.35 g/mol
Exact Mass354.04
IUPAC NameN-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide
SMILESO=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)C(=O)c1ccccc1
InChIInChI=1S/C16H10N4O4S/c21-13(10-5-2-1-3-6-10)14(22)17-16-19-18-15(25-16)11-7-4-8-12(9-11)20(23)24/h1-9H,(H,17,19,22)
InChIKeyZZNLNTBVRFBCMH-UHFFFAOYSA-N
XLogP2.93
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
CID 155923811
3,5-dichloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23850418
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 825391
4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1087665
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]-3-nitrobenzamide
CID 1418166
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 N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide?
The IUPAC name of N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide (CID 155925494) is N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide.
What is the SMILES notation for N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide?
The canonical SMILES for N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide is O=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)C(=O)c1ccccc1.
What is the InChIKey of N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide?
The InChIKey is ZZNLNTBVRFBCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4S/c21-13(10-5-2-1-3-6-10)14(22)17-16-19-18-15(25-16)11-7-4-8-12(9-11)20(23)24/h1-9H,(H,17,19,22).
What are the key properties of N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide?
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide has a molecular weight of 354.35 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide is sourced from PubChem (CID 155925494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).