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

C22H21ClN2O3S — CID 93186786

IUPAC(2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)C3CC3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C22H21ClN2O3S/c1-28-17-4-2-3-14(11-17)13-24-19-8-7-16(23)12-18(19)22(21(24)27)25(9-10-29-22)20(26)15-5-6-15/h2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3/t22-/m0/s1
InChIKeyGWHCGOMTYFRBNF-QFIPXVFZSA-N
MW428.94 g/mol
LogP4.03
Rot. Bonds4

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

(2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93186786) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is (2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93186786
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name(2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)C3CC3)c3cc(Cl)ccc32)c1
InChIInChI=1S/C22H21ClN2O3S/c1-28-17-4-2-3-14(11-17)13-24-19-8-7-16(23)12-18(19)22(21(24)27)25(9-10-29-22)20(26)15-5-6-15/h2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3/t22-/m0/s1
InChIKeyGWHCGOMTYFRBNF-QFIPXVFZSA-N
XLogP4.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5'-chloro-3-(4-methoxybenzoyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017058
(2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187011
1'-benzyl-5'-chloro-3-(3-methoxybenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015597
3-[[(2S)-5'-chloro-3-(cyclopentanecarbonyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187477
5'-chloro-3-(cyclobutanecarbonyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017018
(2R)-3-(4-chlorobenzoyl)-1'-[(3-methoxyphenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186464
3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017410
3-[[(2R)-3-(cyclobutanecarbonyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187542
(2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187114
(2S)-N-(3-chlorophenyl)-1'-[(3-methoxyphenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184908
(2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186748
(2R)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclopentanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186769

Frequently Asked Questions

What is the IUPAC name of (2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93186786) is (2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is COc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)C3CC3)c3cc(Cl)ccc32)c1.
What is the InChIKey of (2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is GWHCGOMTYFRBNF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-28-17-4-2-3-14(11-17)13-24-19-8-7-16(23)12-18(19)22(21(24)27)25(9-10-29-22)20(26)15-5-6-15/h2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 428.94 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93186786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).