2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C17H12N4O4S2 — CID 4254017

IUPAC2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C17H12N4O4S2/c22-14(11-6-2-1-3-7-11)10-26-17-20-19-16(27-17)18-15(23)12-8-4-5-9-13(12)21(24)25/h1-9H,10H2,(H,18,19,23)
InChIKeyMOPDJWNADUEJMP-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.67
Rot. Bonds7

About 2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 4254017) has the molecular formula C17H12N4O4S2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID4254017
Molecular FormulaC17H12N4O4S2
Molecular Weight400.44 g/mol
Exact Mass400.03
IUPAC Name2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C17H12N4O4S2/c22-14(11-6-2-1-3-7-11)10-26-17-20-19-16(27-17)18-15(23)12-8-4-5-9-13(12)21(24)25/h1-9H,10H2,(H,18,19,23)
InChIKeyMOPDJWNADUEJMP-UHFFFAOYSA-N
XLogP3.67
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 4276006
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832344
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832360
2-nitro-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 4604902
2-nitro-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40832358
N-[5-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 40832335
2-nitro-N-[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832353
2-bromo-N-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42805848
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
N-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 21371106
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 2296388
N-[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832408

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 4254017) is 2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is O=C(CSc1nnc(NC(=O)c2ccccc2[N+](=O)[O-])s1)c1ccccc1.
What is the InChIKey of 2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is MOPDJWNADUEJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O4S2/c22-14(11-6-2-1-3-7-11)10-26-17-20-19-16(27-17)18-15(23)12-8-4-5-9-13(12)21(24)25/h1-9H,10H2,(H,18,19,23).
What are the key properties of 2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 400.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 4254017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).