2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid

C14H16N2O3S — CID 66643789

IUPAC2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1noc(C)c1/C=C/c1ncc(C(=O)O)s1
InChIInChI=1S/C14H16N2O3S/c1-3-4-5-11-10(9(2)19-16-11)6-7-13-15-8-12(20-13)14(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)/b7-6+
InChIKeyXXKFGDRKNBGRBN-VOTSOKGWSA-N
MW292.36 g/mol
LogP3.65
Rot. Bonds6

About 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid

2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 66643789) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID66643789
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1noc(C)c1/C=C/c1ncc(C(=O)O)s1
InChIInChI=1S/C14H16N2O3S/c1-3-4-5-11-10(9(2)19-16-11)6-7-13-15-8-12(20-13)14(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)/b7-6+
InChIKeyXXKFGDRKNBGRBN-VOTSOKGWSA-N
XLogP3.65
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid (CID 66643789) is 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid is CCCCc1noc(C)c1/C=C/c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is XXKFGDRKNBGRBN-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-3-4-5-11-10(9(2)19-16-11)6-7-13-15-8-12(20-13)14(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)/b7-6+.
What are the key properties of 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 66643789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).