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

C15H17N3O3S — CID 166273774

IUPAC5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(/C=C/c2cnn(C3CCOCC3)c2)nc1C(=O)O
InChIInChI=1S/C15H17N3O3S/c1-10-14(15(19)20)17-13(22-10)3-2-11-8-16-18(9-11)12-4-6-21-7-5-12/h2-3,8-9,12H,4-7H2,1H3,(H,19,20)/b3-2+
InChIKeyIEYYWZUZGPHCPL-NSCUHMNNSA-N
MW319.39 g/mol
LogP2.87
Rot. Bonds4

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

5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 166273774) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID166273774
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(/C=C/c2cnn(C3CCOCC3)c2)nc1C(=O)O
InChIInChI=1S/C15H17N3O3S/c1-10-14(15(19)20)17-13(22-10)3-2-11-8-16-18(9-11)12-4-6-21-7-5-12/h2-3,8-9,12H,4-7H2,1H3,(H,19,20)/b3-2+
InChIKeyIEYYWZUZGPHCPL-NSCUHMNNSA-N
XLogP2.87
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid (CID 166273774) is 5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid is Cc1sc(/C=C/c2cnn(C3CCOCC3)c2)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IEYYWZUZGPHCPL-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-10-14(15(19)20)17-13(22-10)3-2-11-8-16-18(9-11)12-4-6-21-7-5-12/h2-3,8-9,12H,4-7H2,1H3,(H,19,20)/b3-2+.
What are the key properties of 5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid?
5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 319.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(E)-2-[1-(oxan-4-yl)pyrazol-4-yl]ethenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 166273774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).