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

C15H10BrN3OS — CID 141480606

IUPAC4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESO=C1Nc2cccc(Br)c2C12NN=C(c1ccccc1)S2
InChIInChI=1S/C15H10BrN3OS/c16-10-7-4-8-11-12(10)15(14(20)17-11)19-18-13(21-15)9-5-2-1-3-6-9/h1-8,19H,(H,17,20)
InChIKeyZJBSEHPPXYJALU-UHFFFAOYSA-N
MW360.24 g/mol
LogP3.25
Rot. Bonds1

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

4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (PubChem CID 141480606) has the molecular formula C15H10BrN3OS and a molecular weight of 360.24 g/mol. Its IUPAC name is 4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.

Molecular Properties

Compound Name4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
PubChem CID141480606
Molecular FormulaC15H10BrN3OS
Molecular Weight360.24 g/mol
Exact Mass358.97
IUPAC Name4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
SMILESO=C1Nc2cccc(Br)c2C12NN=C(c1ccccc1)S2
InChIInChI=1S/C15H10BrN3OS/c16-10-7-4-8-11-12(10)15(14(20)17-11)19-18-13(21-15)9-5-2-1-3-6-9/h1-8,19H,(H,17,20)
InChIKeyZJBSEHPPXYJALU-UHFFFAOYSA-N
XLogP3.25
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 53.25
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'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 11507626
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
4-bromo-3,3-difluoro-1H-indol-2-one
CID 66815517
(2S)-1'-methyl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 823854
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
5-ethyl-5'-(3-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 24752937
2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole
CID 4084826
5-methoxy-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 24754174
5'-(4-chlorophenyl)-5-methoxyspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 155223867
6-chloro-5'-(4-methoxyphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 24754177
1'-[(3-chlorophenyl)methyl]-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 71291276

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The IUPAC name of 4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (CID 141480606) is 4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one.
What is the SMILES notation for 4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The canonical SMILES for 4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is O=C1Nc2cccc(Br)c2C12NN=C(c1ccccc1)S2.
What is the InChIKey of 4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
The InChIKey is ZJBSEHPPXYJALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3OS/c16-10-7-4-8-11-12(10)15(14(20)17-11)19-18-13(21-15)9-5-2-1-3-6-9/h1-8,19H,(H,17,20).
What are the key properties of 4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one?
4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one has a molecular weight of 360.24 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one is sourced from PubChem (CID 141480606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).