3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid

C7H9NO3S — CID 82405482

IUPAC3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid
SMILESCc1scnc1C(O)CC(=O)O
InChIInChI=1S/C7H9NO3S/c1-4-7(8-3-12-4)5(9)2-6(10)11/h3,5,9H,2H2,1H3,(H,10,11)
InChIKeyKEFCBGHQGREMAG-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.96
Rot. Bonds3

About 3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid

3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid (PubChem CID 82405482) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid
PubChem CID82405482
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid
SMILESCc1scnc1C(O)CC(=O)O
InChIInChI=1S/C7H9NO3S/c1-4-7(8-3-12-4)5(9)2-6(10)11/h3,5,9H,2H2,1H3,(H,10,11)
InChIKeyKEFCBGHQGREMAG-UHFFFAOYSA-N
XLogP0.96
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 7-[5-(hydroxymethyl)-1,3-thiazol-4-yl]heptanoate
CID 21406412
3-Hydroxy-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid
CID 57509248
3-(5-Methylthiazol-4-yl)propanoic acid
CID 82653317
3-Hydroxy-3-(4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82405481
3-(2,5-Dimethyl-1,3-thiazol-4-yl)-3-hydroxypropanoic acid
CID 129976833
methyl (3S)-3-hydroxy-3-(4-methyl-1,3-thiazol-5-yl)propanoate
CID 165613289
(3S)-3-hydroxy-3-(4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 165737664
(3R)-3-hydroxy-3-(4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 165836468
methyl (3R)-3-hydroxy-3-(4-methyl-1,3-thiazol-5-yl)propanoate
CID 165973594
Methyl 3-hydroxy-3-(4-methyl-1,3-thiazol-5-yl)propanoate
CID 165974059
Ethyl 3-Hydroxy-3-(4-methyl-5-thiazolyl)propanoate
CID 168485680

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of 3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid (CID 82405482) is 3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for 3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for 3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid is Cc1scnc1C(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid?
The InChIKey is KEFCBGHQGREMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-4-7(8-3-12-4)5(9)2-6(10)11/h3,5,9H,2H2,1H3,(H,10,11).
What are the key properties of 3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid?
3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid has a molecular weight of 187.22 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(5-methyl-1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 82405482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).