5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

C19H19N3O2S — CID 24754248

IUPAC5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCCCc1ccc2c(c1)NC(=O)C21NN=C(c2ccc(OC)cc2)S1
InChIInChI=1S/C19H19N3O2S/c1-3-4-12-5-10-15-16(11-12)20-18(23)19(15)22-21-17(25-19)13-6-8-14(24-2)9-7-13/h5-11,22H,3-4H2,1-2H3,(H,20,23)
InChIKeyHBXVEQHRTCDTPV-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.45
Rot. Bonds4

About 5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 24754248) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID24754248
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCCCc1ccc2c(c1)NC(=O)C21NN=C(c2ccc(OC)cc2)S1
InChIInChI=1S/C19H19N3O2S/c1-3-4-12-5-10-15-16(11-12)20-18(23)19(15)22-21-17(25-19)13-6-8-14(24-2)9-7-13/h5-11,22H,3-4H2,1-2H3,(H,20,23)
InChIKeyHBXVEQHRTCDTPV-UHFFFAOYSA-N
XLogP3.45
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.45
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)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 24754248) is 5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is CCCc1ccc2c(c1)NC(=O)C21NN=C(c2ccc(OC)cc2)S1.
What is the InChIKey of 5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is HBXVEQHRTCDTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-3-4-12-5-10-15-16(11-12)20-18(23)19(15)22-21-17(25-19)13-6-8-14(24-2)9-7-13/h5-11,22H,3-4H2,1-2H3,(H,20,23).
What are the key properties of 5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 353.45 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(4-methoxyphenyl)-6-propylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 24754248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).