5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

C16H13N3O2S — CID 24753935

IUPAC5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C16H13N3O2S/c1-21-11-8-6-10(7-9-11)14-18-19-16(22-14)12-4-2-3-5-13(12)17-15(16)20/h2-9,19H,1H3,(H,17,20)
InChIKeyZKPRQYGVPYDRPR-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.50
Rot. Bonds2

About 5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 24753935) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID24753935
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc(C2=NNC3(S2)C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C16H13N3O2S/c1-21-11-8-6-10(7-9-11)14-18-19-16(22-14)12-4-2-3-5-13(12)17-15(16)20/h2-9,19H,1H3,(H,17,20)
InChIKeyZKPRQYGVPYDRPR-UHFFFAOYSA-N
XLogP2.50
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_B(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 24753935) is 5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is COc1ccc(C2=NNC3(S2)C(=O)Nc2ccccc23)cc1.
What is the InChIKey of 5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is ZKPRQYGVPYDRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-21-11-8-6-10(7-9-11)14-18-19-16(22-14)12-4-2-3-5-13(12)17-15(16)20/h2-9,19H,1H3,(H,17,20).
What are the key properties of 5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 311.37 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 24753935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).