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

C16H11N5O5S2 — CID 40832358

IUPAC2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2cccc([N+](=O)[O-])c2)s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11N5O5S2/c22-14(12-6-1-2-7-13(12)21(25)26)17-15-18-19-16(28-15)27-9-10-4-3-5-11(8-10)20(23)24/h1-8H,9H2,(H,17,18,22)
InChIKeyIQIJQVLOTXAODQ-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.90
Rot. Bonds7

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

2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 40832358) has the molecular formula C16H11N5O5S2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID40832358
Molecular FormulaC16H11N5O5S2
Molecular Weight417.43 g/mol
Exact Mass417.02
IUPAC Name2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(SCc2cccc([N+](=O)[O-])c2)s1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11N5O5S2/c22-14(12-6-1-2-7-13(12)21(25)26)17-15-18-19-16(28-15)27-9-10-4-3-5-11(8-10)20(23)24/h1-8H,9H2,(H,17,18,22)
InChIKeyIQIJQVLOTXAODQ-UHFFFAOYSA-N
XLogP3.90
TPSA141.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', '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-bromo-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40833532
4-bromo-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40832986
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 44957818
2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4254017
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 15944859
2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4604902
N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832335
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832360
2-methyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42388463
N-[5-[(3-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-chlorobenzamide
CID 1315525
2-fluoro-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864454
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 4080272

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 40832358) is 2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(SCc2cccc([N+](=O)[O-])c2)s1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is IQIJQVLOTXAODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O5S2/c22-14(12-6-1-2-7-13(12)21(25)26)17-15-18-19-16(28-15)27-9-10-4-3-5-11(8-10)20(23)24/h1-8H,9H2,(H,17,18,22).
What are the key properties of 2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 417.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 40832358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).