(2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

C26H23ClN2O2S — CID 25300750

IUPAC(2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESCc1ccc(N2C(=O)[C@H](C)S[C@@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1C
InChIInChI=1S/C26H23ClN2O2S/c1-16-8-13-21(14-17(16)2)29-24(30)18(3)32-26(29)22-6-4-5-7-23(22)28(25(26)31)15-19-9-11-20(27)12-10-19/h4-14,18H,15H2,1-3H3/t18-,26-/m0/s1
InChIKeySJAQXVUKVHSZLR-QYBDOPJKSA-N
MW463.00 g/mol
LogP5.82
Rot. Bonds3

About (2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

(2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 25300750) has the molecular formula C26H23ClN2O2S and a molecular weight of 463.00 g/mol. Its IUPAC name is (2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

Molecular Properties

Compound Name(2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
PubChem CID25300750
Molecular FormulaC26H23ClN2O2S
Molecular Weight463.00 g/mol
Exact Mass462.12
IUPAC Name(2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESCc1ccc(N2C(=O)[C@H](C)S[C@@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1C
InChIInChI=1S/C26H23ClN2O2S/c1-16-8-13-21(14-17(16)2)29-24(30)18(3)32-26(29)22-6-4-5-7-23(22)28(25(26)31)15-19-9-11-20(27)12-10-19/h4-14,18H,15H2,1-3H3/t18-,26-/m0/s1
InChIKeySJAQXVUKVHSZLR-QYBDOPJKSA-N
XLogP5.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.00
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The IUPAC name of (2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 25300750) is (2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.
What is the SMILES notation for (2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The canonical SMILES for (2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is Cc1ccc(N2C(=O)[C@H](C)S[C@@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)cc1C.
What is the InChIKey of (2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The InChIKey is SJAQXVUKVHSZLR-QYBDOPJKSA-N. The full InChI is InChI=1S/C26H23ClN2O2S/c1-16-8-13-21(14-17(16)2)29-24(30)18(3)32-26(29)22-6-4-5-7-23(22)28(25(26)31)15-19-9-11-20(27)12-10-19/h4-14,18H,15H2,1-3H3/t18-,26-/m0/s1.
What are the key properties of (2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
(2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 463.00 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 25300750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).