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

C22H21FN2O3S — CID 93187011

IUPAC(2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CC1)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C22H21FN2O3S/c1-28-17-7-8-19-18(12-17)22(25(9-10-29-22)20(26)15-5-6-15)21(27)24(19)13-14-3-2-4-16(23)11-14/h2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3/t22-/m0/s1
InChIKeyJKHBULNOJFKLRI-QFIPXVFZSA-N
MW412.49 g/mol
LogP3.52
Rot. Bonds4

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

(2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 93187011) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID93187011
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name(2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CC1)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C22H21FN2O3S/c1-28-17-7-8-19-18(12-17)22(25(9-10-29-22)20(26)15-5-6-15)21(27)24(19)13-14-3-2-4-16(23)11-14/h2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3/t22-/m0/s1
InChIKeyJKHBULNOJFKLRI-QFIPXVFZSA-N
XLogP3.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(cyclopentanecarbonyl)-5'-fluoro-1'-[(3-fluorophenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186578
(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186997
(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185302
(2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186786
(2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187114
3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017410
(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-3-(2-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187023
3-(cyclopropanecarbonyl)-5'-fluoro-1'-[(4-fluorophenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016927
3-[[(2R)-3-(cyclobutanecarbonyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-1'-yl]methyl]benzonitrile
CID 93187542
(2S)-3-(4-fluorobenzoyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187069
1'-benzyl-3-(cyclopentanecarbonyl)-5'-fluorospiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839193
(2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185308

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 93187011) is (2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one is COc1ccc2c(c1)[C@]1(SCCN1C(=O)C1CC1)C(=O)N2Cc1cccc(F)c1.
What is the InChIKey of (2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is JKHBULNOJFKLRI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-28-17-7-8-19-18(12-17)22(25(9-10-29-22)20(26)15-5-6-15)21(27)24(19)13-14-3-2-4-16(23)11-14/h2-4,7-8,11-12,15H,5-6,9-10,13H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 412.49 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 93187011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).