2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate

C25H30N2O5S — CID 140533445

IUPAC2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate
SMILESCc1cccc(C)c1CC(=O)OCCNC1=C(c2ccccc2)S(=O)(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C25H30N2O5S/c1-17-10-9-11-18(2)20(17)16-21(28)32-15-14-26-22-23(19-12-7-6-8-13-19)33(30,31)27(24(22)29)25(3,4)5/h6-13,26H,14-16H2,1-5H3
InChIKeyBFCLEQKACCTAOE-UHFFFAOYSA-N
MW470.59 g/mol
LogP3.32
Rot. Bonds7

About 2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate

2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate (PubChem CID 140533445) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate.

Molecular Properties

Compound Name2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate
PubChem CID140533445
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Name2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate
SMILESCc1cccc(C)c1CC(=O)OCCNC1=C(c2ccccc2)S(=O)(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C25H30N2O5S/c1-17-10-9-11-18(2)20(17)16-21(28)32-15-14-26-22-23(19-12-7-6-8-13-19)33(30,31)27(24(22)29)25(3,4)5/h6-13,26H,14-16H2,1-5H3
InChIKeyBFCLEQKACCTAOE-UHFFFAOYSA-N
XLogP3.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate?
The IUPAC name of 2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate (CID 140533445) is 2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate.
What is the SMILES notation for 2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate?
The canonical SMILES for 2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate is Cc1cccc(C)c1CC(=O)OCCNC1=C(c2ccccc2)S(=O)(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of 2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate?
The InChIKey is BFCLEQKACCTAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-17-10-9-11-18(2)20(17)16-21(28)32-15-14-26-22-23(19-12-7-6-8-13-19)33(30,31)27(24(22)29)25(3,4)5/h6-13,26H,14-16H2,1-5H3.
What are the key properties of 2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate?
2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate has a molecular weight of 470.59 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-1,1,3-trioxo-5-phenyl-1,2-thiazol-4-yl)amino]ethyl 2-(2,6-dimethylphenyl)acetate is sourced from PubChem (CID 140533445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).