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

C16H9BrN4O2S — CID 136754299

IUPAC5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=N/c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C16H9BrN4O2S/c17-9-3-6-12-11(7-9)13(14(22)19-12)18-10-4-1-8(2-5-10)15-20-21-16(24)23-15/h1-7H,(H,21,24)(H,18,19,22)
InChIKeyVMSZMHZTXVKADU-UHFFFAOYSA-N
MW401.25 g/mol
LogP4.23
Rot. Bonds2

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

5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one (PubChem CID 136754299) has the molecular formula C16H9BrN4O2S and a molecular weight of 401.25 g/mol. Its IUPAC name is 5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one
PubChem CID136754299
Molecular FormulaC16H9BrN4O2S
Molecular Weight401.25 g/mol
Exact Mass399.96
IUPAC Name5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=N/c1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C16H9BrN4O2S/c17-9-3-6-12-11(7-9)13(14(22)19-12)18-10-4-1-8(2-5-10)15-20-21-16(24)23-15/h1-7H,(H,21,24)(H,18,19,22)
InChIKeyVMSZMHZTXVKADU-UHFFFAOYSA-N
XLogP4.23
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 54.23
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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Related Compounds

3-bromo-N-[4-(5-sulfanyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 6958953
5-fluoro-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one
CID 136754297
3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one
CID 135529849
5-chloro-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one
CID 136754298
5-methyl-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one
CID 136754300
methyl 4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]benzoate
CID 137163283

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one?
The IUPAC name of 5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one (CID 136754299) is 5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one.
What is the SMILES notation for 5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one?
The canonical SMILES for 5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one is O=C1Nc2ccc(Br)cc2/C1=N/c1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of 5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one?
The InChIKey is VMSZMHZTXVKADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN4O2S/c17-9-3-6-12-11(7-9)13(14(22)19-12)18-10-4-1-8(2-5-10)15-20-21-16(24)23-15/h1-7H,(H,21,24)(H,18,19,22).
What are the key properties of 5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one?
5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one has a molecular weight of 401.25 g/mol, XLogP of 4.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]imino-1H-indol-2-one is sourced from PubChem (CID 136754299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).