N-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide

C26H34N2O2S — CID 42807155

IUPACN-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide
SMILESCc1cccc(N2C(=O)CSC2c2ccc(NC(=O)CC(C)CC(C)(C)C)cc2)c1C
InChIInChI=1S/C26H34N2O2S/c1-17(15-26(4,5)6)14-23(29)27-21-12-10-20(11-13-21)25-28(24(30)16-31-25)22-9-7-8-18(2)19(22)3/h7-13,17,25H,14-16H2,1-6H3,(H,27,29)
InChIKeyUEZZXIIMKWEWNO-UHFFFAOYSA-N
MW438.64 g/mol
LogP6.48
Rot. Bonds6

About N-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide

N-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide (PubChem CID 42807155) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is N-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide
PubChem CID42807155
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC NameN-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide
SMILESCc1cccc(N2C(=O)CSC2c2ccc(NC(=O)CC(C)CC(C)(C)C)cc2)c1C
InChIInChI=1S/C26H34N2O2S/c1-17(15-26(4,5)6)14-23(29)27-21-12-10-20(11-13-21)25-28(24(30)16-31-25)22-9-7-8-18(2)19(22)3/h7-13,17,25H,14-16H2,1-6H3,(H,27,29)
InChIKeyUEZZXIIMKWEWNO-UHFFFAOYSA-N
XLogP6.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.64
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[4-[(2S)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide
CID 93126239
(3S)-3,5,5-trimethyl-N-[4-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]hexanamide
CID 93126918
(3R)-N-[3-[(2S)-3-(2-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide
CID 93126309
(3S)-N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide
CID 93127092
2-(4-chlorophenyl)-3-(2,3-dimethylphenyl)-1,3-thiazolidin-4-one
CID 3822396
2-(4-aminophenyl)-3-(2,3-dimethylphenyl)-1,3-thiazolidin-4-one
CID 24716509
N-[4-[3-(2-ethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-2-phenylacetamide
CID 46132819
2-methyl-N-[4-[(2R)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127283
N-[4-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]propanamide
CID 42807105
N-[4-(4-oxo-3-phenyl-1,3-thiazolidin-2-yl)phenyl]propanamide
CID 42804052
2-methyl-N-[4-[4-oxo-3-(2-propylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 46075872
4-tert-butyl-N-[4-[(2S)-4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93127309

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide?
The IUPAC name of N-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide (CID 42807155) is N-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide?
The canonical SMILES for N-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide is Cc1cccc(N2C(=O)CSC2c2ccc(NC(=O)CC(C)CC(C)(C)C)cc2)c1C.
What is the InChIKey of N-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide?
The InChIKey is UEZZXIIMKWEWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S/c1-17(15-26(4,5)6)14-23(29)27-21-12-10-20(11-13-21)25-28(24(30)16-31-25)22-9-7-8-18(2)19(22)3/h7-13,17,25H,14-16H2,1-6H3,(H,27,29).
What are the key properties of N-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide?
N-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide has a molecular weight of 438.64 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2,3-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 42807155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).