4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid

C9H13NO2S — CID 145012824

IUPAC4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid
SMILESCC(C)(CCC(=O)O)c1nccs1
InChIInChI=1S/C9H13NO2S/c1-9(2,4-3-7(11)12)8-10-5-6-13-8/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyBHKYGRFPRORDHN-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.29
Rot. Bonds4

About 4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid

4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid (PubChem CID 145012824) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid
PubChem CID145012824
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid
SMILESCC(C)(CCC(=O)O)c1nccs1
InChIInChI=1S/C9H13NO2S/c1-9(2,4-3-7(11)12)8-10-5-6-13-8/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyBHKYGRFPRORDHN-UHFFFAOYSA-N
XLogP2.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid?
The IUPAC name of 4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid (CID 145012824) is 4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid?
The canonical SMILES for 4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid is CC(C)(CCC(=O)O)c1nccs1.
What is the InChIKey of 4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid?
The InChIKey is BHKYGRFPRORDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-9(2,4-3-7(11)12)8-10-5-6-13-8/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid?
4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid has a molecular weight of 199.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(1,3-thiazol-2-yl)pentanoic acid is sourced from PubChem (CID 145012824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).