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

C22H22ClFN2O2S — CID 93186603

IUPAC(2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCC(C)CC(=O)N1CCS[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccc(F)cc12
InChIInChI=1S/C22H22ClFN2O2S/c1-14(2)11-20(27)26-9-10-29-22(26)17-12-16(24)7-8-19(17)25(21(22)28)13-15-5-3-4-6-18(15)23/h3-8,12,14H,9-11,13H2,1-2H3/t22-/m0/s1
InChIKeyMMXWNGLHAACSKN-QFIPXVFZSA-N
MW432.95 g/mol
LogP4.80
Rot. Bonds4

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

(2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93186603) has the molecular formula C22H22ClFN2O2S and a molecular weight of 432.95 g/mol. Its IUPAC name is (2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93186603
Molecular FormulaC22H22ClFN2O2S
Molecular Weight432.95 g/mol
Exact Mass432.11
IUPAC Name(2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCC(C)CC(=O)N1CCS[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccc(F)cc12
InChIInChI=1S/C22H22ClFN2O2S/c1-14(2)11-20(27)26-9-10-29-22(26)17-12-16(24)7-8-19(17)25(21(22)28)13-15-5-3-4-6-18(15)23/h3-8,12,14H,9-11,13H2,1-2H3/t22-/m0/s1
InChIKeyMMXWNGLHAACSKN-QFIPXVFZSA-N
XLogP4.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-[(2-chlorophenyl)methyl]-5'-methoxy-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017184
(2R)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(2-methoxyacetyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186622
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'-fluoro-3-(4-methoxybenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016983
1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 42839140
3-acetyl-1'-[(2-chlorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016894
1'-[(2-chlorophenyl)methyl]-3-(3-fluorobenzoyl)-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016903
(2S)-N-(3-chlorophenyl)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185076
(2R)-5'-methyl-3-(3-methylbutanoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186282
(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methoxy-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187482
1'-[(2,4-difluorophenyl)methyl]-5'-fluoro-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839230
1'-[(3,4-difluorophenyl)methyl]-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017275

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93186603) is (2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is CC(C)CC(=O)N1CCS[C@@]12C(=O)N(Cc1ccccc1Cl)c1ccc(F)cc12.
What is the InChIKey of (2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is MMXWNGLHAACSKN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22ClFN2O2S/c1-14(2)11-20(27)26-9-10-29-22(26)17-12-16(24)7-8-19(17)25(21(22)28)13-15-5-3-4-6-18(15)23/h3-8,12,14H,9-11,13H2,1-2H3/t22-/m0/s1.
What are the key properties of (2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 432.95 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93186603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).