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

C15H18N2O3S — CID 59568539

IUPAC2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1noc(C)c1/C=C/c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C15H18N2O3S/c1-4-5-6-12-11(10(3)20-17-12)7-8-13-16-9(2)14(21-13)15(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)/b8-7+
InChIKeyLQPCQVUHZXTLKD-BQYQJAHWSA-N
MW306.39 g/mol
LogP3.96
Rot. Bonds6

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

2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 59568539) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID59568539
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1noc(C)c1/C=C/c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C15H18N2O3S/c1-4-5-6-12-11(10(3)20-17-12)7-8-13-16-9(2)14(21-13)15(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)/b8-7+
InChIKeyLQPCQVUHZXTLKD-BQYQJAHWSA-N
XLogP3.96
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.96
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]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 59568539) is 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-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]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCCCc1noc(C)c1/C=C/c1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is LQPCQVUHZXTLKD-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-4-5-6-12-11(10(3)20-17-12)7-8-13-16-9(2)14(21-13)15(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)/b8-7+.
What are the key properties of 2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 3.96, 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]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59568539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).