1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

C28H27ClN4O2S — CID 4223491

IUPAC1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESO=C1CSC2(C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)N1c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClN4O2S/c29-22-10-12-23(13-11-22)33-26(34)19-36-28(33)24-8-4-5-9-25(24)32(27(28)35)20-31-16-14-30(15-17-31)18-21-6-2-1-3-7-21/h1-13H,14-20H2
InChIKeyMZBPTLTYORXXRV-UHFFFAOYSA-N
MW519.07 g/mol
LogP4.39
Rot. Bonds5

About 1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione

1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (PubChem CID 4223491) has the molecular formula C28H27ClN4O2S and a molecular weight of 519.07 g/mol. Its IUPAC name is 1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.

Molecular Properties

Compound Name1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
PubChem CID4223491
Molecular FormulaC28H27ClN4O2S
Molecular Weight519.07 g/mol
Exact Mass518.15
IUPAC Name1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
SMILESO=C1CSC2(C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)N1c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClN4O2S/c29-22-10-12-23(13-11-22)33-26(34)19-36-28(33)24-8-4-5-9-25(24)32(27(28)35)20-31-16-14-30(15-17-31)18-21-6-2-1-3-7-21/h1-13H,14-20H2
InChIKeyMZBPTLTYORXXRV-UHFFFAOYSA-N
XLogP4.39
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-methoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 92650910
(2S)-3-(4-chlorophenyl)-1'-[(4-methylpiperidin-1-yl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 26516671
1'-[(4-chlorophenyl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 3263594
1'-(morpholin-4-ylmethyl)-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 12750664
(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-phenylspiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 100816729
(2S)-1'-[(4-benzhydrylpiperazin-1-yl)methyl]-3-(4-propan-2-ylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 92905385
3-(4-ethylphenyl)-1'-(piperidin-1-ylmethyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 17380283
(2S)-1'-[(4-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 92515544
(2S)-1'-(morpholin-4-ylmethyl)-3-(4-phenoxyphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 26415725
1'-[(4-chlorophenyl)methyl]-3-(3,4-dimethylphenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 20922138
(2S)-3-(3-chloro-4-methylphenyl)-1'-(morpholin-4-ylmethyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 97464897
2-[3-(4-chlorophenyl)-2',4-dioxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]-N-phenylacetamide
CID 20922333

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The IUPAC name of 1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione (CID 4223491) is 1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione.
What is the SMILES notation for 1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The canonical SMILES for 1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is O=C1CSC2(C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)N1c1ccc(Cl)cc1.
What is the InChIKey of 1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
The InChIKey is MZBPTLTYORXXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O2S/c29-22-10-12-23(13-11-22)33-26(34)19-36-28(33)24-8-4-5-9-25(24)32(27(28)35)20-31-16-14-30(15-17-31)18-21-6-2-1-3-7-21/h1-13H,14-20H2.
What are the key properties of 1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione?
1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione has a molecular weight of 519.07 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-benzylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione is sourced from PubChem (CID 4223491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).