(2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one

C22H20Cl2N2O2S — CID 93186748

IUPAC(2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESO=C(C1CCC1)N1CCS[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccc(Cl)cc12
InChIInChI=1S/C22H20Cl2N2O2S/c23-16-8-9-19-17(12-16)22(26(10-11-29-22)20(27)14-5-3-6-14)21(28)25(19)13-15-4-1-2-7-18(15)24/h1-2,4,7-9,12,14H,3,5-6,10-11,13H2/t22-/m0/s1
InChIKeyWARCOERBSZOKHE-QFIPXVFZSA-N
MW447.39 g/mol
LogP5.07
Rot. Bonds3

About (2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93186748) has the molecular formula C22H20Cl2N2O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is (2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93186748
Molecular FormulaC22H20Cl2N2O2S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC Name(2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESO=C(C1CCC1)N1CCS[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccc(Cl)cc12
InChIInChI=1S/C22H20Cl2N2O2S/c23-16-8-9-19-17(12-16)22(26(10-11-29-22)20(27)14-5-3-6-14)21(28)25(19)13-15-4-1-2-7-18(15)24/h1-2,4,7-9,12,14H,3,5-6,10-11,13H2/t22-/m0/s1
InChIKeyWARCOERBSZOKHE-QFIPXVFZSA-N
XLogP5.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclopentanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186769
5'-chloro-3-(cyclobutanecarbonyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017018
(2R)-3-(cyclopentanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186251
3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187477
(2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186786
1'-benzyl-3-(cyclopentanecarbonyl)-5'-fluorospiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839193
3-acetyl-1'-[(2-chlorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016894
(2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186240
3-(cyclobutanecarbonyl)-1'-[(2,6-difluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839223
1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(4-fluorobenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016977
1'-[(2-chlorophenyl)methyl]-5'-methoxy-3-(4-methoxybenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017183
3-(cyclobutanecarbonyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016787

Frequently Asked Questions

What is the IUPAC name of (2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93186748) is (2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is O=C(C1CCC1)N1CCS[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccc(Cl)cc12.
What is the InChIKey of (2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is WARCOERBSZOKHE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S/c23-16-8-9-19-17(12-16)22(26(10-11-29-22)20(27)14-5-3-6-14)21(28)25(19)13-15-4-1-2-7-18(15)24/h1-2,4,7-9,12,14H,3,5-6,10-11,13H2/t22-/m0/s1.
What are the key properties of (2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 447.39 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93186748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).