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

C17H12N4O2S — CID 136754300

IUPAC5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=N/c1ccc(-c3n[nH]c(=S)o3)cc1)C(=O)N2
InChIInChI=1S/C17H12N4O2S/c1-9-2-7-13-12(8-9)14(15(22)19-13)18-11-5-3-10(4-6-11)16-20-21-17(24)23-16/h2-8H,1H3,(H,21,24)(H,18,19,22)
InChIKeyRBRRJHUSYYHBKN-UHFFFAOYSA-N
MW336.38 g/mol
LogP3.78
Rot. Bonds2

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

5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one (PubChem CID 136754300) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is 5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one.

Molecular Properties

Compound Name5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one
PubChem CID136754300
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC Name5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=N/c1ccc(-c3n[nH]c(=S)o3)cc1)C(=O)N2
InChIInChI=1S/C17H12N4O2S/c1-9-2-7-13-12(8-9)14(15(22)19-13)18-11-5-3-10(4-6-11)16-20-21-17(24)23-16/h2-8H,1H3,(H,21,24)(H,18,19,22)
InChIKeyRBRRJHUSYYHBKN-UHFFFAOYSA-N
XLogP3.78
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 53.78
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 5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one?
The IUPAC name of 5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one (CID 136754300) is 5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one.
What is the SMILES notation for 5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one?
The canonical SMILES for 5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one is Cc1ccc2c(c1)/C(=N/c1ccc(-c3n[nH]c(=S)o3)cc1)C(=O)N2.
What is the InChIKey of 5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one?
The InChIKey is RBRRJHUSYYHBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-9-2-7-13-12(8-9)14(15(22)19-13)18-11-5-3-10(4-6-11)16-20-21-17(24)23-16/h2-8H,1H3,(H,21,24)(H,18,19,22).
What are the key properties of 5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one?
5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one has a molecular weight of 336.38 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one is sourced from PubChem (CID 136754300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).