1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one

C16H13N3OS — CID 3800952

IUPAC1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(NN=C(c3ccccc3)S2)c2ccccc21
InChIInChI=1S/C16H13N3OS/c1-19-13-10-6-5-9-12(13)16(15(19)20)18-17-14(21-16)11-7-3-2-4-8-11/h2-10,18H,1H3
InChIKeyGIDVOYLRWVOXGI-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.51
Rot. Bonds1

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

1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 3800952) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID3800952
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCN1C(=O)C2(NN=C(c3ccccc3)S2)c2ccccc21
InChIInChI=1S/C16H13N3OS/c1-19-13-10-6-5-9-12(13)16(15(19)20)18-17-14(21-16)11-7-3-2-4-8-11/h2-10,18H,1H3
InChIKeyGIDVOYLRWVOXGI-UHFFFAOYSA-N
XLogP2.51
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
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 1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of 1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 3800952) is 1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for 1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is CN1C(=O)C2(NN=C(c3ccccc3)S2)c2ccccc21.
What is the InChIKey of 1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is GIDVOYLRWVOXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-19-13-10-6-5-9-12(13)16(15(19)20)18-17-14(21-16)11-7-3-2-4-8-11/h2-10,18H,1H3.
What are the key properties of 1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 295.37 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 3800952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).