2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid

C14H16N2O4S — CID 121349402

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C=CC(c2nc(C(=O)O)cs2)=CC1
InChIInChI=1S/C14H16N2O4S/c1-14(2,3)20-13(19)16-6-4-9(5-7-16)11-15-10(8-21-11)12(17)18/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyZUOHWMPOFARROE-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.99
Rot. Bonds2

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121349402) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121349402
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C=CC(c2nc(C(=O)O)cs2)=CC1
InChIInChI=1S/C14H16N2O4S/c1-14(2,3)20-13(19)16-6-4-9(5-7-16)11-15-10(8-21-11)12(17)18/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyZUOHWMPOFARROE-UHFFFAOYSA-N
XLogP2.99
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid (CID 121349402) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)N1C=CC(c2nc(C(=O)O)cs2)=CC1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZUOHWMPOFARROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-14(2,3)20-13(19)16-6-4-9(5-7-16)11-15-10(8-21-11)12(17)18/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyridin-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121349402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).