3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one

C16H10N4O2S — CID 135529849

IUPAC3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C16H10N4O2S/c21-14-13(11-3-1-2-4-12(11)18-14)17-10-7-5-9(6-8-10)15-19-20-16(23)22-15/h1-8H,(H,20,23)(H,17,18,21)
InChIKeyOKYWQPZPZJHUFK-UHFFFAOYSA-N
MW322.35 g/mol
LogP3.47
Rot. Bonds2

About 3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one

3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one (PubChem CID 135529849) has the molecular formula C16H10N4O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one.

Molecular Properties

Compound Name3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one
PubChem CID135529849
Molecular FormulaC16H10N4O2S
Molecular Weight322.35 g/mol
Exact Mass322.05
IUPAC Name3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N/c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C16H10N4O2S/c21-14-13(11-3-1-2-4-12(11)18-14)17-10-7-5-9(6-8-10)15-19-20-16(23)22-15/h1-8H,(H,20,23)(H,17,18,21)
InChIKeyOKYWQPZPZJHUFK-UHFFFAOYSA-N
XLogP3.47
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one?
The IUPAC name of 3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one (CID 135529849) is 3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one.
What is the SMILES notation for 3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one?
The canonical SMILES for 3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one is O=C1Nc2ccccc2/C1=N/c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one?
The InChIKey is OKYWQPZPZJHUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2S/c21-14-13(11-3-1-2-4-12(11)18-14)17-10-7-5-9(6-8-10)15-19-20-16(23)22-15/h1-8H,(H,20,23)(H,17,18,21).
What are the key properties of 3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one?
3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one has a molecular weight of 322.35 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one is sourced from PubChem (CID 135529849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).