5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

C20H14FN3O2S — CID 155223871

IUPAC5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc2cc(C3=NNC4(S3)C(=O)Nc3ccc(F)cc34)ccc2c1
InChIInChI=1S/C20H14FN3O2S/c1-26-15-6-4-11-8-13(3-2-12(11)9-15)18-23-24-20(27-18)16-10-14(21)5-7-17(16)22-19(20)25/h2-10,24H,1H3,(H,22,25)
InChIKeyVCNWHSHPYWJSHD-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.79
Rot. Bonds2

About 5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 155223871) has the molecular formula C20H14FN3O2S and a molecular weight of 379.42 g/mol. Its IUPAC name is 5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID155223871
Molecular FormulaC20H14FN3O2S
Molecular Weight379.42 g/mol
Exact Mass379.08
IUPAC Name5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCOc1ccc2cc(C3=NNC4(S3)C(=O)Nc3ccc(F)cc34)ccc2c1
InChIInChI=1S/C20H14FN3O2S/c1-26-15-6-4-11-8-13(3-2-12(11)9-15)18-23-24-20(27-18)16-10-14(21)5-7-17(16)22-19(20)25/h2-10,24H,1H3,(H,22,25)
InChIKeyVCNWHSHPYWJSHD-UHFFFAOYSA-N
XLogP3.79
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.79
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-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 155223871) is 5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is COc1ccc2cc(C3=NNC4(S3)C(=O)Nc3ccc(F)cc34)ccc2c1.
What is the InChIKey of 5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is VCNWHSHPYWJSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S/c1-26-15-6-4-11-8-13(3-2-12(11)9-15)18-23-24-20(27-18)16-10-14(21)5-7-17(16)22-19(20)25/h2-10,24H,1H3,(H,22,25).
What are the key properties of 5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 379.42 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-5'-(6-methoxynaphthalen-2-yl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 155223871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).