ethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate

C20H22N2O3S2 — CID 59129090

IUPACethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccsc2Oc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C20H22N2O3S2/c1-5-24-17(23)15-12-27-19(22-15)21-14-10-11-26-18(14)25-16-9-7-6-8-13(16)20(2,3)4/h6-12H,5H2,1-4H3,(H,21,22)
InChIKeyPMCFPSZOCMDHEP-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.21
Rot. Bonds6

About ethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 59129090) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate
PubChem CID59129090
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Nameethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2ccsc2Oc2ccccc2C(C)(C)C)n1
InChIInChI=1S/C20H22N2O3S2/c1-5-24-17(23)15-12-27-19(22-15)21-14-10-11-26-18(14)25-16-9-7-6-8-13(16)20(2,3)4/h6-12H,5H2,1-4H3,(H,21,22)
InChIKeyPMCFPSZOCMDHEP-UHFFFAOYSA-N
XLogP6.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate (CID 59129090) is ethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2ccsc2Oc2ccccc2C(C)(C)C)n1.
What is the InChIKey of ethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is PMCFPSZOCMDHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-5-24-17(23)15-12-27-19(22-15)21-14-10-11-26-18(14)25-16-9-7-6-8-13(16)20(2,3)4/h6-12H,5H2,1-4H3,(H,21,22).
What are the key properties of ethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-tert-butylphenoxy)thiophen-3-yl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 59129090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).