(2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

C28H28N2O3S — CID 93180554

IUPAC(2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1cccc(C(=O)N2CC(C)(C)S[C@]23C(=O)N(Cc2ccccc2)c2ccc(C)cc23)c1
InChIInChI=1S/C28H28N2O3S/c1-19-13-14-24-23(15-19)28(26(32)29(24)17-20-9-6-5-7-10-20)30(18-27(2,3)34-28)25(31)21-11-8-12-22(16-21)33-4/h5-16H,17-18H2,1-4H3/t28-/m1/s1
InChIKeyQJUPZPDOXQXBCA-MUUNZHRXSA-N
MW472.61 g/mol
LogP5.37
Rot. Bonds4

About (2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93180554) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is (2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93180554
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC Name(2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1cccc(C(=O)N2CC(C)(C)S[C@]23C(=O)N(Cc2ccccc2)c2ccc(C)cc23)c1
InChIInChI=1S/C28H28N2O3S/c1-19-13-14-24-23(15-19)28(26(32)29(24)17-20-9-6-5-7-10-20)30(18-27(2,3)34-28)25(31)21-11-8-12-22(16-21)33-4/h5-16H,17-18H2,1-4H3/t28-/m1/s1
InChIKeyQJUPZPDOXQXBCA-MUUNZHRXSA-N
XLogP5.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-benzyl-3-(3-chlorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015206
(2R)-1'-benzyl-3-(3-fluorobenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180546
(2R)-1'-benzyl-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180538
(2R)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181079
1'-benzyl-5'-chloro-3-(3-methoxybenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015597
(2S)-3-(2-fluorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181091
(2S)-1'-benzyl-5'-chloro-3-(4-fluorobenzoyl)-5,5-dimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181772
1'-[(3,4-difluorophenyl)methyl]-3-(3-methoxybenzoyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017343
(2R)-1'-benzyl-3-(3-chlorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181720
(2R)-3-(4-chlorobenzoyl)-1'-[(3-methoxyphenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186464
(2S)-3-(cyclopropanecarbonyl)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181086
(2S)-3-(3-methoxybenzoyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186213

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93180554) is (2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is COc1cccc(C(=O)N2CC(C)(C)S[C@]23C(=O)N(Cc2ccccc2)c2ccc(C)cc23)c1.
What is the InChIKey of (2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is QJUPZPDOXQXBCA-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-19-13-14-24-23(15-19)28(26(32)29(24)17-20-9-6-5-7-10-20)30(18-27(2,3)34-28)25(31)21-11-8-12-22(16-21)33-4/h5-16H,17-18H2,1-4H3/t28-/m1/s1.
What are the key properties of (2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 472.61 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-benzyl-3-(3-methoxybenzoyl)-5,5,5'-trimethylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93180554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).