ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate

C20H20N2O2S — CID 118096600

IUPACethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1-c1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-4-24-19(23)18-17(15-8-6-5-7-9-15)22-20(25-18)21-16-11-10-13(2)14(3)12-16/h5-12H,4H2,1-3H3,(H,21,22)
InChIKeyYULBNUVCGBOOJJ-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.35
Rot. Bonds5

About ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 118096600) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID118096600
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Nameethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1-c1ccccc1
InChIInChI=1S/C20H20N2O2S/c1-4-24-19(23)18-17(15-8-6-5-7-9-15)22-20(25-18)21-16-11-10-13(2)14(3)12-16/h5-12H,4H2,1-3H3,(H,21,22)
InChIKeyYULBNUVCGBOOJJ-UHFFFAOYSA-N
XLogP5.35
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate (CID 118096600) is ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is YULBNUVCGBOOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-4-24-19(23)18-17(15-8-6-5-7-9-15)22-20(25-18)21-16-11-10-13(2)14(3)12-16/h5-12H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 352.46 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethylanilino)-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118096600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).