5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

C16H13N3OS — CID 11507626

IUPAC5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCc1cccc(C2=NNC3(S2)C(=O)Nc2ccccc23)c1
InChIInChI=1S/C16H13N3OS/c1-10-5-4-6-11(9-10)14-18-19-16(21-14)12-7-2-3-8-13(12)17-15(16)20/h2-9,19H,1H3,(H,17,20)
InChIKeyNJWMAHSDHRMMNR-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.80
Rot. Bonds1

About 5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one

5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 11507626) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID11507626
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESCc1cccc(C2=NNC3(S2)C(=O)Nc2ccccc23)c1
InChIInChI=1S/C16H13N3OS/c1-10-5-4-6-11(9-10)14-18-19-16(21-14)12-7-2-3-8-13(12)17-15(16)20/h2-9,19H,1H3,(H,17,20)
InChIKeyNJWMAHSDHRMMNR-UHFFFAOYSA-N
XLogP2.80
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.80
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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Related Compounds

5'-(2-hydroxyphenyl)-5-methylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 3643744
5-ethyl-5'-(3-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 24752937
4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 141480606
5-bromo-2-methylidene-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole];2-(5-bromo-2-methylidenespiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-5'-yl)phenol;5'-(2-hydroxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;methane
CID 158882088
5'-(4-chlorophenyl)-5-methoxyspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 155223867
(2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 823854
1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 4026307
5-methoxy-5'-pyridin-3-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one;2,2,2-trifluoroacetic acid
CID 155713512
1'-[(4-methylphenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 90322900
5-methoxy-5'-[6-(trifluoromethyl)-3-pyridinyl]spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 155223894
(3S)-3-methyl-3-(4-methylphenyl)-1H-indol-2-one
CID 102419415
1'-butyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 4917811

Frequently Asked Questions

What is the IUPAC name of 5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 11507626) is 5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is Cc1cccc(C2=NNC3(S2)C(=O)Nc2ccccc23)c1.
What is the InChIKey of 5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is NJWMAHSDHRMMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c1-10-5-4-6-11(9-10)14-18-19-16(21-14)12-7-2-3-8-13(12)17-15(16)20/h2-9,19H,1H3,(H,17,20).
What are the key properties of 5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 295.37 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 11507626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).