6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

C17H15N3OS — CID 3154349

IUPAC6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCc1ccc2c(c1C)NC(=O)C21NN=C(c2ccccc2)S1
InChIInChI=1S/C17H15N3OS/c1-10-8-9-13-14(11(10)2)18-16(21)17(13)20-19-15(22-17)12-6-4-3-5-7-12/h3-9,20H,1-2H3,(H,18,21)
InChIKeyPEVGVQUYBNMZTF-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.11
Rot. Bonds1

About 6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 3154349) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID3154349
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCc1ccc2c(c1C)NC(=O)C21NN=C(c2ccccc2)S1
InChIInChI=1S/C17H15N3OS/c1-10-8-9-13-14(11(10)2)18-16(21)17(13)20-19-15(22-17)12-6-4-3-5-7-12/h3-9,20H,1-2H3,(H,18,21)
InChIKeyPEVGVQUYBNMZTF-UHFFFAOYSA-N
XLogP3.11
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 3154349) is 6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is Cc1ccc2c(c1C)NC(=O)C21NN=C(c2ccccc2)S1.
What is the InChIKey of 6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is PEVGVQUYBNMZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-10-8-9-13-14(11(10)2)18-16(21)17(13)20-19-15(22-17)12-6-4-3-5-7-12/h3-9,20H,1-2H3,(H,18,21).
What are the key properties of 6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 309.39 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 3154349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).