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

C19H25NO2S — CID 91005823

IUPACethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)nc1CC(CC)C(C)C
InChIInChI=1S/C19H25NO2S/c1-5-14(13(3)4)12-16-17(19(21)22-6-2)23-18(20-16)15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3
InChIKeyNQJUOPYHTDOMJR-UHFFFAOYSA-N
MW331.48 g/mol
LogP5.21
Rot. Bonds7

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

ethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 91005823) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is ethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate
PubChem CID91005823
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Nameethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(-c2ccccc2)nc1CC(CC)C(C)C
InChIInChI=1S/C19H25NO2S/c1-5-14(13(3)4)12-16-17(19(21)22-6-2)23-18(20-16)15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3
InChIKeyNQJUOPYHTDOMJR-UHFFFAOYSA-N
XLogP5.21
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate (CID 91005823) is ethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(-c2ccccc2)nc1CC(CC)C(C)C.
What is the InChIKey of ethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is NQJUOPYHTDOMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-5-14(13(3)4)12-16-17(19(21)22-6-2)23-18(20-16)15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3.
What are the key properties of ethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate?
ethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 331.48 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethyl-3-methylbutyl)-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 91005823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).