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

C27H26ClN3O4S — CID 93185400

IUPAC(2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCOc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)Nc3ccc(C)c(Cl)c3)c3cc(OC)ccc32)c1
InChIInChI=1S/C27H26ClN3O4S/c1-17-7-8-19(14-23(17)28)29-26(33)31-11-12-36-27(31)22-15-21(35-3)9-10-24(22)30(25(27)32)16-18-5-4-6-20(13-18)34-2/h4-10,13-15H,11-12,16H2,1-3H3,(H,29,33)/t27-/m0/s1
InChIKeyHVDZCAMCHFBRIU-MHZLTWQESA-N
MW524.04 g/mol
LogP5.65
Rot. Bonds5

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

(2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (PubChem CID 93185400) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
PubChem CID93185400
Molecular FormulaC27H26ClN3O4S
Molecular Weight524.04 g/mol
Exact Mass523.13
IUPAC Name(2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
SMILESCOc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)Nc3ccc(C)c(Cl)c3)c3cc(OC)ccc32)c1
InChIInChI=1S/C27H26ClN3O4S/c1-17-7-8-19(14-23(17)28)29-26(33)31-11-12-36-27(31)22-15-21(35-3)9-10-24(22)30(25(27)32)16-18-5-4-6-20(13-18)34-2/h4-10,13-15H,11-12,16H2,1-3H3,(H,29,33)/t27-/m0/s1
InChIKeyHVDZCAMCHFBRIU-MHZLTWQESA-N
XLogP5.65
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016603
(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
1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-N-(3-methoxyphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016575
(2S)-N-(3-chlorophenyl)-1'-[(3-fluorophenyl)methyl]-5'-methoxy-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185308
(2R)-5'-methoxy-N-(3-methoxyphenyl)-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423680
N-(4-chlorophenyl)-5'-methoxy-2'-oxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016637
(2S)-N-(3,4-dimethylphenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423659
(2R)-N-benzyl-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93185406
(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)-N-(3-methoxyphenyl)-1'-[(3-methylphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 93184627
5'-methoxy-N-(4-methylphenyl)-2'-oxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 42839161

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The IUPAC name of (2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide (CID 93185400) is (2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is COc1cccc(CN2C(=O)[C@@]3(SCCN3C(=O)Nc3ccc(C)c(Cl)c3)c3cc(OC)ccc32)c1.
What is the InChIKey of (2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
The InChIKey is HVDZCAMCHFBRIU-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-17-7-8-19(14-23(17)28)29-26(33)31-11-12-36-27(31)22-15-21(35-3)9-10-24(22)30(25(27)32)16-18-5-4-6-20(13-18)34-2/h4-10,13-15H,11-12,16H2,1-3H3,(H,29,33)/t27-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide?
(2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide has a molecular weight of 524.04 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methylphenyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide is sourced from PubChem (CID 93185400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).