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

C25H21ClFN3O3S — CID 93185308

IUPAC(2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1cccc(Cl)c1)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C25H21ClFN3O3S/c1-33-20-8-9-22-21(14-20)25(23(31)29(22)15-16-4-2-6-18(27)12-16)30(10-11-34-25)24(32)28-19-7-3-5-17(26)13-19/h2-9,12-14H,10-11,15H2,1H3,(H,28,32)/t25-/m0/s1
InChIKeyQXBTYCUYXGRFDM-VWLOTQADSA-N
MW497.98 g/mol
LogP5.47
Rot. Bonds4

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

(2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (PubChem CID 93185308) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
PubChem CID93185308
Molecular FormulaC25H21ClFN3O3S
Molecular Weight497.98 g/mol
Exact Mass497.10
IUPAC Name(2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCOc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1cccc(Cl)c1)C(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C25H21ClFN3O3S/c1-33-20-8-9-22-21(14-20)25(23(31)29(22)15-16-4-2-6-18(27)12-16)30(10-11-34-25)24(32)28-19-7-3-5-17(26)13-19/h2-9,12-14H,10-11,15H2,1H3,(H,28,32)/t25-/m0/s1
InChIKeyQXBTYCUYXGRFDM-VWLOTQADSA-N
XLogP5.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxo-N-phenylspiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185302
(2R)-N-(3-chlorophenyl)-5'-methoxy-2'-oxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423686
(2S)-1'-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185897
N-(3-chlorophenyl)-1'-[(2,6-difluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016740
N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016603
1'-benzyl-N-(3-chlorophenyl)-5'-fluoro-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 42839135
(2S)-N-(3-chlorophenyl)-1'-[(3-methoxyphenyl)methyl]-5'-methyl-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184908
(2S)-1'-[(3,4-difluorophenyl)methyl]-5'-methoxy-N-(3-methoxyphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185874
(2R)-N-(3-chlorophenyl)-1'-[(2-chlorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185348
(2R)-5'-fluoro-N-(4-methoxyphenyl)-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184993
(2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185400
(2R)-5'-methoxy-N-(3-methoxyphenyl)-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423680

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The IUPAC name of (2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (CID 93185308) is (2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.
What is the SMILES notation for (2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The canonical SMILES for (2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is COc1ccc2c(c1)[C@]1(SCCN1C(=O)Nc1cccc(Cl)c1)C(=O)N2Cc1cccc(F)c1.
What is the InChIKey of (2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The InChIKey is QXBTYCUYXGRFDM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c1-33-20-8-9-22-21(14-20)25(23(31)29(22)15-16-4-2-6-18(27)12-16)30(10-11-34-25)24(32)28-19-7-3-5-17(26)13-19/h2-9,12-14H,10-11,15H2,1H3,(H,28,32)/t25-/m0/s1.
What are the key properties of (2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
(2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is sourced from PubChem (CID 93185308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).