1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

C26H23ClFN3O2S — CID 42839140

IUPAC1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCc1ccc(NC(=O)N2CCSC23C(=O)N(Cc2ccccc2Cl)c2ccc(F)cc23)cc1C
InChIInChI=1S/C26H23ClFN3O2S/c1-16-7-9-20(13-17(16)2)29-25(33)31-11-12-34-26(31)21-14-19(28)8-10-23(21)30(24(26)32)15-18-5-3-4-6-22(18)27/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,33)
InChIKeyPVZFBQVFSKKHQG-UHFFFAOYSA-N
MW496.01 g/mol
LogP6.08
Rot. Bonds3

About 1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (PubChem CID 42839140) has the molecular formula C26H23ClFN3O2S and a molecular weight of 496.01 g/mol. Its IUPAC name is 1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.

Molecular Properties

Compound Name1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
PubChem CID42839140
Molecular FormulaC26H23ClFN3O2S
Molecular Weight496.01 g/mol
Exact Mass495.12
IUPAC Name1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCc1ccc(NC(=O)N2CCSC23C(=O)N(Cc2ccccc2Cl)c2ccc(F)cc23)cc1C
InChIInChI=1S/C26H23ClFN3O2S/c1-16-7-9-20(13-17(16)2)29-25(33)31-11-12-34-26(31)21-14-19(28)8-10-23(21)30(24(26)32)15-18-5-3-4-6-22(18)27/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,33)
InChIKeyPVZFBQVFSKKHQG-UHFFFAOYSA-N
XLogP6.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(3-chlorophenyl)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185076
(2R)-N-(3,4-dimethylphenyl)-5'-fluoro-1'-[(4-fluorophenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184958
(2R)-1'-[(2-chlorophenyl)methyl]-N-(4-fluorophenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93181878
1'-[(2-chlorophenyl)methyl]-5'-methyl-N-(3-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016467
(2S)-5'-fluoro-N-(3-fluoro-4-methylphenyl)-1'-[(4-fluorophenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184973
N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016603
1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(4-fluorobenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016977
N-(4-fluorophenyl)-1'-[(2-fluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016441
(2R)-N-(3-chlorophenyl)-1'-[(2-chlorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185348
(2R)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(2-methoxyacetyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186622
(2S)-1'-[(2-chlorophenyl)methyl]-5'-fluoro-3-(3-methylbutanoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186603
1'-benzyl-N-(3-chlorophenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 42839135

Frequently Asked Questions

What is the IUPAC name of 1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The IUPAC name of 1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (CID 42839140) is 1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.
What is the SMILES notation for 1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The canonical SMILES for 1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is Cc1ccc(NC(=O)N2CCSC23C(=O)N(Cc2ccccc2Cl)c2ccc(F)cc23)cc1C.
What is the InChIKey of 1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The InChIKey is PVZFBQVFSKKHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2S/c1-16-7-9-20(13-17(16)2)29-25(33)31-11-12-34-26(31)21-14-19(28)8-10-23(21)30(24(26)32)15-18-5-3-4-6-22(18)27/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,33).
What are the key properties of 1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is sourced from PubChem (CID 42839140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).