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

C18H24N2O2S — CID 118732507

IUPACethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1C(C)(C)C
InChIInChI=1S/C18H24N2O2S/c1-7-22-16(21)14-15(18(4,5)6)20-17(23-14)19-13-9-8-11(2)12(3)10-13/h8-10H,7H2,1-6H3,(H,19,20)
InChIKeyYCXOBSINVSWEQJ-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.98
Rot. Bonds4

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

ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate (PubChem CID 118732507) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate
PubChem CID118732507
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Nameethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1C(C)(C)C
InChIInChI=1S/C18H24N2O2S/c1-7-22-16(21)14-15(18(4,5)6)20-17(23-14)19-13-9-8-11(2)12(3)10-13/h8-10H,7H2,1-6H3,(H,19,20)
InChIKeyYCXOBSINVSWEQJ-UHFFFAOYSA-N
XLogP4.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate (CID 118732507) is ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2ccc(C)c(C)c2)nc1C(C)(C)C.
What is the InChIKey of ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is YCXOBSINVSWEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-7-22-16(21)14-15(18(4,5)6)20-17(23-14)19-13-9-8-11(2)12(3)10-13/h8-10H,7H2,1-6H3,(H,19,20).
What are the key properties of ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate?
ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 332.47 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-2-(3,4-dimethylanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 118732507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).