(2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one

C26H23ClN2O3S — CID 93186929

IUPAC(2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccc(Cl)cc1)C(=O)N2Cc1ccc(C)cc1
InChIInChI=1S/C26H23ClN2O3S/c1-17-3-5-18(6-4-17)16-28-23-12-11-21(32-2)15-22(23)26(25(28)31)29(13-14-33-26)24(30)19-7-9-20(27)10-8-19/h3-12,15H,13-14,16H2,1-2H3/t26-/m0/s1
InChIKeyYKIBDBUKEHZSFH-SANMLTNESA-N
MW479.00 g/mol
LogP5.25
Rot. Bonds4

About (2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93186929) has the molecular formula C26H23ClN2O3S and a molecular weight of 479.00 g/mol. Its IUPAC name is (2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93186929
Molecular FormulaC26H23ClN2O3S
Molecular Weight479.00 g/mol
Exact Mass478.11
IUPAC Name(2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccc(Cl)cc1)C(=O)N2Cc1ccc(C)cc1
InChIInChI=1S/C26H23ClN2O3S/c1-17-3-5-18(6-4-17)16-28-23-12-11-21(32-2)15-22(23)26(25(28)31)29(13-14-33-26)24(30)19-7-9-20(27)10-8-19/h3-12,15H,13-14,16H2,1-2H3/t26-/m0/s1
InChIKeyYKIBDBUKEHZSFH-SANMLTNESA-N
XLogP5.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(4-chlorobenzoyl)-1'-[(3-methoxyphenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186464
(2S)-5'-methyl-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186295
(2R)-3-(4-chlorobenzoyl)-1'-[(4-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180828
(2S)-1'-[(2-chlorophenyl)methyl]-5'-methoxy-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187053
5'-chloro-3-(4-methoxybenzoyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017058
(2R)-3-(4-chlorobenzoyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187367
3-(4-chlorobenzoyl)-1'-[(2-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017098
(2R)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 98423605
5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016944
5'-methoxy-3-(4-methoxybenzoyl)-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017071
1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839204
1'-[(3,4-difluorophenyl)methyl]-5'-methyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017335

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93186929) is (2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is COc1ccc2c(c1)[C@]1(SCCN1C(=O)c1ccc(Cl)cc1)C(=O)N2Cc1ccc(C)cc1.
What is the InChIKey of (2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is YKIBDBUKEHZSFH-SANMLTNESA-N. The full InChI is InChI=1S/C26H23ClN2O3S/c1-17-3-5-18(6-4-17)16-28-23-12-11-21(32-2)15-22(23)26(25(28)31)29(13-14-33-26)24(30)19-7-9-20(27)10-8-19/h3-12,15H,13-14,16H2,1-2H3/t26-/m0/s1.
What are the key properties of (2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 479.00 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93186929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).