1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one

C29H29FN2O3S — CID 42839204

IUPAC1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)C1(SCCN1C(=O)c1ccc(F)cc1)C(=O)N2Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H29FN2O3S/c1-28(2,3)21-9-5-19(6-10-21)18-31-25-14-13-23(35-4)17-24(25)29(27(31)34)32(15-16-36-29)26(33)20-7-11-22(30)12-8-20/h5-14,17H,15-16,18H2,1-4H3
InChIKeyHAUCPNPJHQNVRR-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.72
Rot. Bonds4

About 1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one

1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one (PubChem CID 42839204) has the molecular formula C29H29FN2O3S and a molecular weight of 504.63 g/mol. Its IUPAC name is 1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
PubChem CID42839204
Molecular FormulaC29H29FN2O3S
Molecular Weight504.63 g/mol
Exact Mass504.19
IUPAC Name1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one
SMILESCOc1ccc2c(c1)C1(SCCN1C(=O)c1ccc(F)cc1)C(=O)N2Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H29FN2O3S/c1-28(2,3)21-9-5-19(6-10-21)18-31-25-14-13-23(35-4)17-24(25)29(27(31)34)32(15-16-36-29)26(33)20-7-11-22(30)12-8-20/h5-14,17H,15-16,18H2,1-4H3
InChIKeyHAUCPNPJHQNVRR-UHFFFAOYSA-N
XLogP5.72
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5'-methoxy-3-(4-methoxybenzoyl)-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017071
(2S)-3-(4-fluorobenzoyl)-5'-methoxy-1'-[(3-methoxyphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93187069
(2R)-3-(3-fluorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186815
1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-3-propanoylspiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46017138
(2R)-1'-[(4-fluorophenyl)methyl]-3-(4-methoxybenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93180632
(2S)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186929
(2R)-3-(3-chlorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 98423654
N-(4-fluorophenyl)-5'-methoxy-2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016547
1'-[(4-tert-butylphenyl)methyl]-5'-methoxy-N-(3-methoxyphenyl)-2'-oxospiro[1,3-thiazolidine-2,3'-indole]-3-carboxamide
CID 46016575
(2R)-3-(4-chlorobenzoyl)-5'-methoxy-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 98423605
5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016944
(2R)-3-(2-fluorobenzoyl)-5'-methoxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186813

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one (CID 42839204) is 1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one is COc1ccc2c(c1)C1(SCCN1C(=O)c1ccc(F)cc1)C(=O)N2Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
The InChIKey is HAUCPNPJHQNVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3S/c1-28(2,3)21-9-5-19(6-10-21)18-31-25-14-13-23(35-4)17-24(25)29(27(31)34)32(15-16-36-29)26(33)20-7-11-22(30)12-8-20/h5-14,17H,15-16,18H2,1-4H3.
What are the key properties of 1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one?
1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one has a molecular weight of 504.63 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-tert-butylphenyl)methyl]-3-(4-fluorobenzoyl)-5'-methoxyspiro[1,3-thiazolidine-2,3'-indole]-2'-one is sourced from PubChem (CID 42839204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).