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

C13H13N5O5S2 — CID 2929967

IUPAC2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(NC(C)=O)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O5S2/c1-7(19)14-12-16-17-13(25-12)24-6-11(20)15-9-4-3-8(23-2)5-10(9)18(21)22/h3-5H,6H2,1-2H3,(H,15,20)(H,14,16,19)
InChIKeyVGZZQYFYGFDBNS-UHFFFAOYSA-N
MW383.41 g/mol
LogP2.14
Rot. Bonds7

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

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 2929967) has the molecular formula C13H13N5O5S2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID2929967
Molecular FormulaC13H13N5O5S2
Molecular Weight383.41 g/mol
Exact Mass383.04
IUPAC Name2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(NC(C)=O)s2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O5S2/c1-7(19)14-12-16-17-13(25-12)24-6-11(20)15-9-4-3-8(23-2)5-10(9)18(21)22/h3-5H,6H2,1-2H3,(H,15,20)(H,14,16,19)
InChIKeyVGZZQYFYGFDBNS-UHFFFAOYSA-N
XLogP2.14
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 2929967) is 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CSc2nnc(NC(C)=O)s2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is VGZZQYFYGFDBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5S2/c1-7(19)14-12-16-17-13(25-12)24-6-11(20)15-9-4-3-8(23-2)5-10(9)18(21)22/h3-5H,6H2,1-2H3,(H,15,20)(H,14,16,19).
What are the key properties of 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 383.41 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 2929967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).