3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one

C23H22F2N2O3S — CID 46017410

IUPAC3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)C1(SCCN1C(=O)C1CCC1)C(=O)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C23H22F2N2O3S/c1-30-16-6-8-20-17(12-16)23(27(9-10-31-23)21(28)15-3-2-4-15)22(29)26(20)13-14-5-7-18(24)19(25)11-14/h5-8,11-12,15H,2-4,9-10,13H2,1H3
InChIKeyMERNCCVUQRHCJL-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.05
Rot. Bonds4

About 3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one

3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 46017410) has the molecular formula C23H22F2N2O3S and a molecular weight of 444.50 g/mol. Its IUPAC name is 3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID46017410
Molecular FormulaC23H22F2N2O3S
Molecular Weight444.50 g/mol
Exact Mass444.13
IUPAC Name3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)C1(SCCN1C(=O)C1CCC1)C(=O)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C23H22F2N2O3S/c1-30-16-6-8-20-17(12-16)23(27(9-10-31-23)21(28)15-3-2-4-15)22(29)26(20)13-14-5-7-18(24)19(25)11-14/h5-8,11-12,15H,2-4,9-10,13H2,1H3
InChIKeyMERNCCVUQRHCJL-UHFFFAOYSA-N
XLogP4.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxy-3-(2-methylpropanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187506
(2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186818
(2S)-3-(cyclopropanecarbonyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187011
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
(2R)-1'-[(3,4-difluorophenyl)methyl]-3-(furan-2-carbonyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187502
(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxy-N-(3-methoxyphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185874
5'-chloro-3-(cyclobutanecarbonyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017018
(2S)-3-(cyclobutanecarbonyl)-5'-fluoro-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186515
(2S)-5'-chloro-3-(cyclopropanecarbonyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186786
(2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185897
3-(cyclopropanecarbonyl)-5'-fluoro-1'-[(4-fluorophenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016927

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of 3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 46017410) is 3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for 3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for 3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one is COc1ccc2c(c1)C1(SCCN1C(=O)C1CCC1)C(=O)N2Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is MERNCCVUQRHCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O3S/c1-30-16-6-8-20-17(12-16)23(27(9-10-31-23)21(28)15-3-2-4-15)22(29)26(20)13-14-5-7-18(24)19(25)11-14/h5-8,11-12,15H,2-4,9-10,13H2,1H3.
What are the key properties of 3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 444.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutanecarbonyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 46017410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).