(2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

C25H20F3N3O3S — CID 93185897

IUPAC(2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1cccc(F)c1)C(=O)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C25H20F3N3O3S/c1-34-18-6-8-22-19(13-18)25(23(32)30(22)14-15-5-7-20(27)21(28)11-15)31(9-10-35-25)24(33)29-17-4-2-3-16(26)12-17/h2-8,11-13H,9-10,14H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeyHWHGQBSMNQJCRS-VWLOTQADSA-N
MW499.51 g/mol
LogP5.09
Rot. Bonds4

About (2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide

(2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (PubChem CID 93185897) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is (2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.

Molecular Properties

Compound Name(2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
PubChem CID93185897
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name(2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1cccc(F)c1)C(=O)N2Cc1ccc(F)c(F)c1
InChIInChI=1S/C25H20F3N3O3S/c1-34-18-6-8-22-19(13-18)25(23(32)30(22)14-15-5-7-20(27)21(28)11-15)31(9-10-35-25)24(33)29-17-4-2-3-16(26)12-17/h2-8,11-13H,9-10,14H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeyHWHGQBSMNQJCRS-VWLOTQADSA-N
XLogP5.09
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxy-N-(3-methoxyphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185874
(2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185308
(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185302
N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016603
(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-N-(3-methylphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185730
(2R)-5'-methoxy-N-(3-methoxyphenyl)-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423680
1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-N-(3-methoxyphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016575
N-(3-chlorophenyl)-1'-[(2,6-difluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016740
(2R)-1'-[(2,6-difluorophenyl)methyl]-5'-methoxy-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185842
N-(3-chlorophenyl)-1'-[(3,4-difluorophenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016712
(2R)-5'-fluoro-N-(4-methoxyphenyl)-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184993
(2R)-N-(3-chlorophenyl)-5'-methoxy-2'-oxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423686

Frequently Asked Questions

What is the IUPAC name of (2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The IUPAC name of (2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (CID 93185897) is (2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.
What is the SMILES notation for (2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The canonical SMILES for (2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is COc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1cccc(F)c1)C(=O)N2Cc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The InChIKey is HWHGQBSMNQJCRS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-34-18-6-8-22-19(13-18)25(23(32)30(22)14-15-5-7-20(27)21(28)11-15)31(9-10-35-25)24(33)29-17-4-2-3-16(26)12-17/h2-8,11-13H,9-10,14H2,1H3,(H,29,33)/t25-/m0/s1.
What are the key properties of (2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
(2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide has a molecular weight of 499.51 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is sourced from PubChem (CID 93185897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).