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

C9H13NO4S — CID 23440103

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C=CSC1C(=O)O
InChIInChI=1S/C9H13NO4S/c1-9(2,3)14-8(13)10-4-5-15-6(10)7(11)12/h4-6H,1-3H3,(H,11,12)
InChIKeyHBOJGFHNTGXFGP-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.85
Rot. Bonds1

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

3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid (PubChem CID 23440103) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid
PubChem CID23440103
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C=CSC1C(=O)O
InChIInChI=1S/C9H13NO4S/c1-9(2,3)14-8(13)10-4-5-15-6(10)7(11)12/h4-6H,1-3H3,(H,11,12)
InChIKeyHBOJGFHNTGXFGP-UHFFFAOYSA-N
XLogP1.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid (CID 23440103) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid is CC(C)(C)OC(=O)N1C=CSC1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid?
The InChIKey is HBOJGFHNTGXFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-9(2,3)14-8(13)10-4-5-15-6(10)7(11)12/h4-6H,1-3H3,(H,11,12).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid has a molecular weight of 231.27 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 23440103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).