N-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide

C25H31ClN2O2S — CID 71956549

IUPACN-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide
SMILESCCN(CCN1C(=O)C(C)SC1c1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C25H31ClN2O2S/c1-6-27(23(30)20-9-7-8-10-21(20)26)15-16-28-22(29)17(2)31-24(28)18-11-13-19(14-12-18)25(3,4)5/h7-14,17,24H,6,15-16H2,1-5H3
InChIKeyIYAGNHNLGHEWKN-UHFFFAOYSA-N
MW459.06 g/mol
LogP5.76
Rot. Bonds6

About N-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide

N-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide (PubChem CID 71956549) has the molecular formula C25H31ClN2O2S and a molecular weight of 459.06 g/mol. Its IUPAC name is N-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide
PubChem CID71956549
Molecular FormulaC25H31ClN2O2S
Molecular Weight459.06 g/mol
Exact Mass458.18
IUPAC NameN-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide
SMILESCCN(CCN1C(=O)C(C)SC1c1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1Cl
InChIInChI=1S/C25H31ClN2O2S/c1-6-27(23(30)20-9-7-8-10-21(20)26)15-16-28-22(29)17(2)31-24(28)18-11-13-19(14-12-18)25(3,4)5/h7-14,17,24H,6,15-16H2,1-5H3
InChIKeyIYAGNHNLGHEWKN-UHFFFAOYSA-N
XLogP5.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.06
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide?
The IUPAC name of N-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide (CID 71956549) is N-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide.
What is the SMILES notation for N-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide?
The canonical SMILES for N-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide is CCN(CCN1C(=O)C(C)SC1c1ccc(C(C)(C)C)cc1)C(=O)c1ccccc1Cl.
What is the InChIKey of N-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide?
The InChIKey is IYAGNHNLGHEWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O2S/c1-6-27(23(30)20-9-7-8-10-21(20)26)15-16-28-22(29)17(2)31-24(28)18-11-13-19(14-12-18)25(3,4)5/h7-14,17,24H,6,15-16H2,1-5H3.
What are the key properties of N-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide?
N-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide has a molecular weight of 459.06 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-tert-butylphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]ethyl]-2-chloro-N-ethylbenzamide is sourced from PubChem (CID 71956549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).