2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide

C11H8N4O3S2 — CID 4193835

IUPAC2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
SMILESO=C(Cn1c(=O)oc2ccccc21)Nc1n[nH]c(=S)s1
InChIInChI=1S/C11H8N4O3S2/c16-8(12-9-13-14-10(19)20-9)5-15-6-3-1-2-4-7(6)18-11(15)17/h1-4H,5H2,(H,14,19)(H,12,13,16)
InChIKeyKVHHIDWBDMEORU-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.75
Rot. Bonds3

About 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide

2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide (PubChem CID 4193835) has the molecular formula C11H8N4O3S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide.

Molecular Properties

Compound Name2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
PubChem CID4193835
Molecular FormulaC11H8N4O3S2
Molecular Weight308.34 g/mol
Exact Mass308.00
IUPAC Name2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
SMILESO=C(Cn1c(=O)oc2ccccc21)Nc1n[nH]c(=S)s1
InChIInChI=1S/C11H8N4O3S2/c16-8(12-9-13-14-10(19)20-9)5-15-6-3-1-2-4-7(6)18-11(15)17/h1-4H,5H2,(H,14,19)(H,12,13,16)
InChIKeyKVHHIDWBDMEORU-UHFFFAOYSA-N
XLogP1.75
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide?
The IUPAC name of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide (CID 4193835) is 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide.
What is the SMILES notation for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide?
The canonical SMILES for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide is O=C(Cn1c(=O)oc2ccccc21)Nc1n[nH]c(=S)s1.
What is the InChIKey of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide?
The InChIKey is KVHHIDWBDMEORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3S2/c16-8(12-9-13-14-10(19)20-9)5-15-6-3-1-2-4-7(6)18-11(15)17/h1-4H,5H2,(H,14,19)(H,12,13,16).
What are the key properties of 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide?
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide has a molecular weight of 308.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide is sourced from PubChem (CID 4193835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).