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

C11H10N4O3S3 — CID 2668654

IUPAC2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCSc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H10N4O3S3/c1-19-10-13-14-11(21-10)20-6-9(16)12-7-3-2-4-8(5-7)15(17)18/h2-5H,6H2,1H3,(H,12,16)
InChIKeyHTOYXCLJENDOKQ-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.90
Rot. Bonds6

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

2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 2668654) has the molecular formula C11H10N4O3S3 and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID2668654
Molecular FormulaC11H10N4O3S3
Molecular Weight342.43 g/mol
Exact Mass341.99
IUPAC Name2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCSc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H10N4O3S3/c1-19-10-13-14-11(21-10)20-6-9(16)12-7-3-2-4-8(5-7)15(17)18/h2-5H,6H2,1H3,(H,12,16)
InChIKeyHTOYXCLJENDOKQ-UHFFFAOYSA-N
XLogP2.90
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 40832903
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2121761
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 8674104
3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832808
2-methyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42388463
N-[5-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833256
(E)-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 2295628
3-nitro-N-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40833248
N-(4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2668647
(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 2661390
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833275
N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 29351963

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide (CID 2668654) is 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide is CSc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is HTOYXCLJENDOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S3/c1-19-10-13-14-11(21-10)20-6-9(16)12-7-3-2-4-8(5-7)15(17)18/h2-5H,6H2,1H3,(H,12,16).
What are the key properties of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 342.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 2668654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).