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

C28H21N3OS — CID 41329471

IUPAC(2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2[C@@]12NN=C(c1ccccc1)S2
InChIInChI=1S/C28H21N3OS/c32-27-28(30-29-26(33-28)22-16-8-3-9-17-22)23-18-10-11-19-24(23)31(27)25(20-12-4-1-5-13-20)21-14-6-2-7-15-21/h1-19,25,30H/t28-/m0/s1
InChIKeyXBPATECPRFULHX-NDEPHWFRSA-N
MW447.56 g/mol
LogP5.67
Rot. Bonds4

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

(2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (PubChem CID 41329471) has the molecular formula C28H21N3OS and a molecular weight of 447.56 g/mol. Its IUPAC name is (2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
PubChem CID41329471
Molecular FormulaC28H21N3OS
Molecular Weight447.56 g/mol
Exact Mass447.14
IUPAC Name(2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
SMILESO=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2[C@@]12NN=C(c1ccccc1)S2
InChIInChI=1S/C28H21N3OS/c32-27-28(30-29-26(33-28)22-16-8-3-9-17-22)23-18-10-11-19-24(23)31(27)25(20-12-4-1-5-13-20)21-14-6-2-7-15-21/h1-19,25,30H/t28-/m0/s1
InChIKeyXBPATECPRFULHX-NDEPHWFRSA-N
XLogP5.67
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.67
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'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 4026307
(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'-[(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
5-(4-methoxyphenyl)-1'-[3-(trifluoromethyl)phenyl]spiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one
CID 24754175
5'-(3-methylphenyl)spiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 11507626
4-bromo-5'-phenylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one
CID 141480606
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
1-benzhydryl-3-hydroxy-3-[2-hydroxy-4-(trifluoromethoxy)phenyl]indol-2-one
CID 12004334
1-benzhydryl-3-hydroxy-3-(6-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl)indol-2-one
CID 12004274
2-methyl-5-phenyl-2-propyl-3H-1,3,4-thiadiazole
CID 4084826

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The IUPAC name of (2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one (CID 41329471) is (2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is O=C1N(C(c2ccccc2)c2ccccc2)c2ccccc2[C@@]12NN=C(c1ccccc1)S2.
What is the InChIKey of (2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
The InChIKey is XBPATECPRFULHX-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H21N3OS/c32-27-28(30-29-26(33-28)22-16-8-3-9-17-22)23-18-10-11-19-24(23)31(27)25(20-12-4-1-5-13-20)21-14-6-2-7-15-21/h1-19,25,30H/t28-/m0/s1.
What are the key properties of (2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one?
(2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one has a molecular weight of 447.56 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-benzhydryl-5-phenylspiro[3H-1,3,4-thiadiazole-2,3'-indole]-2'-one is sourced from PubChem (CID 41329471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).