N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

C18H16N4O3S2 — CID 40833270

IUPACN-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
SMILESCc1ccc(C)c(CSc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)c1
InChIInChI=1S/C18H16N4O3S2/c1-11-6-7-12(2)14(8-11)10-26-18-21-20-17(27-18)19-16(23)13-4-3-5-15(9-13)22(24)25/h3-9H,10H2,1-2H3,(H,19,20,23)
InChIKeyXEABXVYBGKGOQG-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.61
Rot. Bonds6

About N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide

N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (PubChem CID 40833270) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
PubChem CID40833270
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC NameN-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
SMILESCc1ccc(C)c(CSc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)c1
InChIInChI=1S/C18H16N4O3S2/c1-11-6-7-12(2)14(8-11)10-26-18-21-20-17(27-18)19-16(23)13-4-3-5-15(9-13)22(24)25/h3-9H,10H2,1-2H3,(H,19,20,23)
InChIKeyXEABXVYBGKGOQG-UHFFFAOYSA-N
XLogP4.61
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.61
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-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 4080272
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 44957818
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833275
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833256
4-methyl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 44957668
3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832808
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833273
4-methyl-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 18864320
4-bromo-N-[5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 40832986
N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methyl-3-nitrobenzamide
CID 23969400
3-nitro-N-[5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833249
3-nitro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833248

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide (CID 40833270) is N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is Cc1ccc(C)c(CSc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3)s2)c1.
What is the InChIKey of N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
The InChIKey is XEABXVYBGKGOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-11-6-7-12(2)14(8-11)10-26-18-21-20-17(27-18)19-16(23)13-4-3-5-15(9-13)22(24)25/h3-9H,10H2,1-2H3,(H,19,20,23).
What are the key properties of N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide?
N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide has a molecular weight of 400.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 40833270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).