5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid

C8H11NO3S — CID 117192698

IUPAC5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(C)OCc1cnc(C(=O)O)s1
InChIInChI=1S/C8H11NO3S/c1-5(2)12-4-6-3-9-7(13-6)8(10)11/h3,5H,4H2,1-2H3,(H,10,11)
InChIKeyMPVHJCPINDSKAW-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.77
Rot. Bonds4

About 5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid

5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid (PubChem CID 117192698) has the molecular formula C8H11NO3S and a molecular weight of 201.25 g/mol. Its IUPAC name is 5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid
PubChem CID117192698
Molecular FormulaC8H11NO3S
Molecular Weight201.25 g/mol
Exact Mass201.05
IUPAC Name5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid
SMILESCC(C)OCc1cnc(C(=O)O)s1
InChIInChI=1S/C8H11NO3S/c1-5(2)12-4-6-3-9-7(13-6)8(10)11/h3,5H,4H2,1-2H3,(H,10,11)
InChIKeyMPVHJCPINDSKAW-UHFFFAOYSA-N
XLogP1.77
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid (CID 117192698) is 5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid is CC(C)OCc1cnc(C(=O)O)s1.
What is the InChIKey of 5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid?
The InChIKey is MPVHJCPINDSKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S/c1-5(2)12-4-6-3-9-7(13-6)8(10)11/h3,5H,4H2,1-2H3,(H,10,11).
What are the key properties of 5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid?
5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid has a molecular weight of 201.25 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-yloxymethyl)-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 117192698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).