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

C16H13N3OS — CID 823854

IUPAC(2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(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/t16-/m0/s1
InChIKeyGIDVOYLRWVOXGI-INIZCTEOSA-N
MW295.37 g/mol
LogP2.51
Rot. Bonds1

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

(2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 823854) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is (2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID823854
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name(2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESCN1C(=O)[C@]2(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/t16-/m0/s1
InChIKeyGIDVOYLRWVOXGI-INIZCTEOSA-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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Related Compounds

1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 4917811
1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 4026307
(2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 41329471
1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 90322900
1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 71291276
1'-[(4-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;1'-[(4-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 159652797
5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 24754175
1'-methyl-3-phenylspiro[azirine-2,3'-indole]-2'-one
CID 132527977
5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 11507626
methyl 1'-methyl-2'-oxo-4-phenylspiro[cyclopenta-1,3-diene-5,3'-indole]-1-carboxylate
CID 134845126
4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 141480606
1'-[(2-fluorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;methane;1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;5-(4-methylphenyl)-1'-[(4-nitrophenyl)methyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one;5'-methyl-5-phenyl-1'-(2-phenylethyl)spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 161344176

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of (2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 823854) is (2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is CN1C(=O)[C@]2(NN=C(c3ccccc3)S2)c2ccccc21.
What is the InChIKey of (2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is GIDVOYLRWVOXGI-INIZCTEOSA-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/t16-/m0/s1.
What are the key properties of (2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
(2S)-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 (2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 823854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).