5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid

C12H17NO4S — CID 70869541

IUPAC5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(Cc1cnc(C(=O)O)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO4S/c1-7(11(16)17-12(2,3)4)5-8-6-13-9(18-8)10(14)15/h6-7H,5H2,1-4H3,(H,14,15)
InChIKeyGRJDUPRTTJGLJX-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.36
Rot. Bonds4

About 5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid

5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 70869541) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid
PubChem CID70869541
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(Cc1cnc(C(=O)O)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO4S/c1-7(11(16)17-12(2,3)4)5-8-6-13-9(18-8)10(14)15/h6-7H,5H2,1-4H3,(H,14,15)
InChIKeyGRJDUPRTTJGLJX-UHFFFAOYSA-N
XLogP2.36
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid (CID 70869541) is 5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid is CC(Cc1cnc(C(=O)O)s1)C(=O)OC(C)(C)C.
What is the InChIKey of 5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is GRJDUPRTTJGLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7(11(16)17-12(2,3)4)5-8-6-13-9(18-8)10(14)15/h6-7H,5H2,1-4H3,(H,14,15).
What are the key properties of 5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid?
5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 70869541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).