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

C16H12N4O4S — CID 1087665

IUPAC4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(-c3cccc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C16H12N4O4S/c1-24-13-7-5-10(6-8-13)14(21)17-16-19-18-15(25-16)11-3-2-4-12(9-11)20(22)23/h2-9H,1H3,(H,17,19,21)
InChIKeyDKNNKJDQSVZBJL-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.37
Rot. Bonds5

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

4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 1087665) has the molecular formula C16H12N4O4S and a molecular weight of 356.36 g/mol. Its IUPAC name is 4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID1087665
Molecular FormulaC16H12N4O4S
Molecular Weight356.36 g/mol
Exact Mass356.06
IUPAC Name4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nnc(-c3cccc([N+](=O)[O-])c3)s2)cc1
InChIInChI=1S/C16H12N4O4S/c1-24-13-7-5-10(6-8-13)14(21)17-16-19-18-15(25-16)11-3-2-4-12(9-11)20(22)23/h2-9H,1H3,(H,17,19,21)
InChIKeyDKNNKJDQSVZBJL-UHFFFAOYSA-N
XLogP3.37
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 45007746
3,5-dichloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23850418
N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 163363703
N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 3558728
2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
CID 155923811
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide
CID 155925494
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 825391
N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-nitrobenzamide
CID 42662228
4-tert-butyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1042304
4-methoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850442
N-[5-(3-fluoro-4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 73254179
3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45018627

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 1087665) is 4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nnc(-c3cccc([N+](=O)[O-])c3)s2)cc1.
What is the InChIKey of 4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is DKNNKJDQSVZBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4S/c1-24-13-7-5-10(6-8-13)14(21)17-16-19-18-15(25-16)11-3-2-4-12(9-11)20(22)23/h2-9H,1H3,(H,17,19,21).
What are the key properties of 4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 356.36 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 1087665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).