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

C17H20BrNO2S — CID 69476070

IUPACethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)(C)C)nc1-c1ccc(Br)cc1C
InChIInChI=1S/C17H20BrNO2S/c1-6-21-15(20)14-13(19-16(22-14)17(3,4)5)12-8-7-11(18)9-10(12)2/h7-9H,6H2,1-5H3
InChIKeyLYGJGWUUUASYDS-UHFFFAOYSA-N
MW382.32 g/mol
LogP5.36
Rot. Bonds3

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

ethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate (PubChem CID 69476070) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is ethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate
PubChem CID69476070
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC Nameethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)(C)C)nc1-c1ccc(Br)cc1C
InChIInChI=1S/C17H20BrNO2S/c1-6-21-15(20)14-13(19-16(22-14)17(3,4)5)12-8-7-11(18)9-10(12)2/h7-9H,6H2,1-5H3
InChIKeyLYGJGWUUUASYDS-UHFFFAOYSA-N
XLogP5.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.32
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate (CID 69476070) is ethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C(C)(C)C)nc1-c1ccc(Br)cc1C.
What is the InChIKey of ethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate?
The InChIKey is LYGJGWUUUASYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2S/c1-6-21-15(20)14-13(19-16(22-14)17(3,4)5)12-8-7-11(18)9-10(12)2/h7-9H,6H2,1-5H3.
What are the key properties of ethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate?
ethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate has a molecular weight of 382.32 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-2-methylphenyl)-2-tert-butyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 69476070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).