(2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

C22H21FN2O2S — CID 93186240

IUPAC(2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CC1)C(=O)N2Cc1ccccc1F
InChIInChI=1S/C22H21FN2O2S/c1-14-6-9-19-17(12-14)22(25(10-11-28-22)20(26)15-7-8-15)21(27)24(19)13-16-4-2-3-5-18(16)23/h2-6,9,12,15H,7-8,10-11,13H2,1H3/t22-/m0/s1
InChIKeyOGOCPRIXRPJNQG-QFIPXVFZSA-N
MW396.49 g/mol
LogP3.82
Rot. Bonds3

About (2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93186240) has the molecular formula C22H21FN2O2S and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93186240
Molecular FormulaC22H21FN2O2S
Molecular Weight396.49 g/mol
Exact Mass396.13
IUPAC Name(2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CC1)C(=O)N2Cc1ccccc1F
InChIInChI=1S/C22H21FN2O2S/c1-14-6-9-19-17(12-14)22(25(10-11-28-22)20(26)15-7-8-15)21(27)24(19)13-16-4-2-3-5-18(16)23/h2-6,9,12,15H,7-8,10-11,13H2,1H3/t22-/m0/s1
InChIKeyOGOCPRIXRPJNQG-QFIPXVFZSA-N
XLogP3.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(cyclopentanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186251
(2S)-1'-[(2-fluorophenyl)methyl]-5'-methyl-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186236
(2R)-3-(cyclopentanecarbonyl)-1'-[(2,6-difluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187308
3-(cyclobutanecarbonyl)-1'-[(2,6-difluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839223
N-(4-fluorophenyl)-1'-[(2-fluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016441
1'-[(2-fluorophenyl)methyl]-5'-methyl-2'-oxo-N-prop-2-enylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016440
(2R)-1'-[(2-fluorophenyl)methyl]-N-(4-methoxyphenyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184749
(2S)-1'-[(2-fluorophenyl)methyl]-N-(3-methoxyphenyl)-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184746
3-acetyl-1'-[(2-chlorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016894
(2S)-3-(cyclobutanecarbonyl)-5'-fluoro-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186515
(2R)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclopentanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186769
(2S)-5'-chloro-1'-[(2-chlorophenyl)methyl]-3-(cyclobutanecarbonyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186748

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93186240) is (2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is Cc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CC1)C(=O)N2Cc1ccccc1F.
What is the InChIKey of (2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is OGOCPRIXRPJNQG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21FN2O2S/c1-14-6-9-19-17(12-14)22(25(10-11-28-22)20(26)15-7-8-15)21(27)24(19)13-16-4-2-3-5-18(16)23/h2-6,9,12,15H,7-8,10-11,13H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 396.49 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclopropanecarbonyl)-1'-[(2-fluorophenyl)methyl]-5'-methylspiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93186240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).