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

C10H9N5O3S2 — CID 599973

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESNc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C10H9N5O3S2/c11-9-13-14-10(20-9)19-5-8(16)12-6-2-1-3-7(4-6)15(17)18/h1-4H,5H2,(H2,11,13)(H,12,16)
InChIKeyANAOJFLIRAIMCA-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.76
Rot. Bonds5

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 599973) has the molecular formula C10H9N5O3S2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
PubChem CID599973
Molecular FormulaC10H9N5O3S2
Molecular Weight311.35 g/mol
Exact Mass311.01
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
SMILESNc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C10H9N5O3S2/c11-9-13-14-10(20-9)19-5-8(16)12-6-2-1-3-7(4-6)15(17)18/h1-4H,5H2,(H2,11,13)(H,12,16)
InChIKeyANAOJFLIRAIMCA-UHFFFAOYSA-N
XLogP1.76
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide (CID 599973) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide is Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
The InChIKey is ANAOJFLIRAIMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3S2/c11-9-13-14-10(20-9)19-5-8(16)12-6-2-1-3-7(4-6)15(17)18/h1-4H,5H2,(H2,11,13)(H,12,16).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 311.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 599973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).