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

C12H11N5O4S2 — CID 40832903

IUPAC2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H11N5O4S2/c1-7(18)13-11-15-16-12(23-11)22-6-10(19)14-8-3-2-4-9(5-8)17(20)21/h2-5H,6H2,1H3,(H,14,19)(H,13,15,18)
InChIKeyQEJAGOZUQZAEKR-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.14
Rot. Bonds6

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

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 40832903) has the molecular formula C12H11N5O4S2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID40832903
Molecular FormulaC12H11N5O4S2
Molecular Weight353.39 g/mol
Exact Mass353.03
IUPAC Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESCC(=O)Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H11N5O4S2/c1-7(18)13-11-15-16-12(23-11)22-6-10(19)14-8-3-2-4-9(5-8)17(20)21/h2-5H,6H2,1H3,(H,14,19)(H,13,15,18)
InChIKeyQEJAGOZUQZAEKR-UHFFFAOYSA-N
XLogP2.14
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
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-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833256
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2121761
3,5-dimethyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832808
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2668654
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2927694
2-methyl-N-[5-[2-(3-nitroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 42388463
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 8674104
(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-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833275
N-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 40833273
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-2-chloro-5-nitrobenzamide
CID 23731454

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide (CID 40832903) is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide is CC(=O)Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is QEJAGOZUQZAEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4S2/c1-7(18)13-11-15-16-12(23-11)22-6-10(19)14-8-3-2-4-9(5-8)17(20)21/h2-5H,6H2,1H3,(H,14,19)(H,13,15,18).
What are the key properties of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 353.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 40832903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).