N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide

C11H10N4O3S2 — CID 2169611

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
SMILESCCSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H10N4O3S2/c1-2-19-11-14-13-10(20-11)12-9(16)7-3-5-8(6-4-7)15(17)18/h3-6H,2H2,1H3,(H,12,13,16)
InChIKeyNSCDRZIEDJOTBQ-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.81
Rot. Bonds5

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide (PubChem CID 2169611) has the molecular formula C11H10N4O3S2 and a molecular weight of 310.36 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
PubChem CID2169611
Molecular FormulaC11H10N4O3S2
Molecular Weight310.36 g/mol
Exact Mass310.02
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
SMILESCCSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C11H10N4O3S2/c1-2-19-11-14-13-10(20-11)12-9(16)7-3-5-8(6-4-7)15(17)18/h3-6H,2H2,1H3,(H,12,13,16)
InChIKeyNSCDRZIEDJOTBQ-UHFFFAOYSA-N
XLogP2.81
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide
CID 17319555
4-nitro-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 51199280
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 5122164
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 2296388
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 3325383
4-nitro-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17319561
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 21371106
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 40833393
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 7688601
4-nitro-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833370

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide (CID 2169611) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide is CCSc1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide?
The InChIKey is NSCDRZIEDJOTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S2/c1-2-19-11-14-13-10(20-11)12-9(16)7-3-5-8(6-4-7)15(17)18/h3-6H,2H2,1H3,(H,12,13,16).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide has a molecular weight of 310.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 2169611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).