(2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one

C26H20ClF3N2O3S — CID 98423654

IUPAC(2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1cccc(Cl)c1)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20ClF3N2O3S/c1-35-20-9-10-22-21(14-20)25(32(11-12-36-25)23(33)17-3-2-4-19(27)13-17)24(34)31(22)15-16-5-7-18(8-6-16)26(28,29)30/h2-10,13-14H,11-12,15H2,1H3/t25-/m1/s1
InChIKeyJNSCWJGDDAJDLT-RUZDIDTESA-N
MW532.97 g/mol
LogP5.96
Rot. Bonds4

About (2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one

(2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 98423654) has the molecular formula C26H20ClF3N2O3S and a molecular weight of 532.97 g/mol. Its IUPAC name is (2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name(2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID98423654
Molecular FormulaC26H20ClF3N2O3S
Molecular Weight532.97 g/mol
Exact Mass532.08
IUPAC Name(2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1cccc(Cl)c1)C(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H20ClF3N2O3S/c1-35-20-9-10-22-21(14-20)25(32(11-12-36-25)23(33)17-3-2-4-19(27)13-17)24(34)31(22)15-16-5-7-18(8-6-16)26(28,29)30/h2-10,13-14H,11-12,15H2,1H3/t25-/m1/s1
InChIKeyJNSCWJGDDAJDLT-RUZDIDTESA-N
XLogP5.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.97
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(3-fluorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186815
5'-methoxy-3-(4-methoxybenzoyl)-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017071
(2R)-1'-benzyl-3-(3-chlorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181720
(2R)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 98423605
(2R)-3-(2-fluorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186813
(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'-benzyl-5'-chloro-3-(3-methoxybenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015597
1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 42839204
(2S)-3-(cyclopentanecarbonyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186818
(2S)-5'-methoxy-N-[(3-methylphenyl)methyl]-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423693
(2R)-N-(3-chlorophenyl)-5'-methoxy-2'-oxo-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 98423686
5'-chloro-3-(4-methoxybenzoyl)-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017058

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of (2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 98423654) is (2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for (2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for (2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is COc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1cccc(Cl)c1)C(=O)N2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is JNSCWJGDDAJDLT-RUZDIDTESA-N. The full InChI is InChI=1S/C26H20ClF3N2O3S/c1-35-20-9-10-22-21(14-20)25(32(11-12-36-25)23(33)17-3-2-4-19(27)13-17)24(34)31(22)15-16-5-7-18(8-6-16)26(28,29)30/h2-10,13-14H,11-12,15H2,1H3/t25-/m1/s1.
What are the key properties of (2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one?
(2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 532.97 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 98423654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).