2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid

C7H9NO3S2 — CID 112643655

IUPAC2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1cncs1
InChIInChI=1S/C7H9NO3S2/c1-5(7(9)10)13(11)3-6-2-8-4-12-6/h2,4-5H,3H2,1H3,(H,9,10)
InChIKeyXAIVLWWOYJTTQH-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.86
Rot. Bonds4

About 2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid

2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid (PubChem CID 112643655) has the molecular formula C7H9NO3S2 and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid
PubChem CID112643655
Molecular FormulaC7H9NO3S2
Molecular Weight219.29 g/mol
Exact Mass219.00
IUPAC Name2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid
SMILESCC(C(=O)O)S(=O)Cc1cncs1
InChIInChI=1S/C7H9NO3S2/c1-5(7(9)10)13(11)3-6-2-8-4-12-6/h2,4-5H,3H2,1H3,(H,9,10)
InChIKeyXAIVLWWOYJTTQH-UHFFFAOYSA-N
XLogP0.86
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-3-(1,3-thiazol-5-yl)propanoic acid
CID 124595713
(2R)-2-(1,3-thiazol-5-ylmethylcarbamoylamino)propanoic acid
CID 104874293
2-[propan-2-yl(1,3-thiazol-5-ylmethyl)amino]acetic acid
CID 66568739
2-[(5-methyl-3-pyridinyl)methylsulfinyl]propanoic acid
CID 102878240
4-(1,3-thiazol-5-ylmethylsulfinyl)butan-2-amine
CID 112645670
5-[bis(4-fluorophenyl)methylsulfinylmethyl]-1,3-thiazole
CID 155534330
2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid
CID 112641429
3-(1,3-thiazol-5-yl)propanoic acid
CID 45121677
3-methyl-2-[[methyl(1,3-thiazol-5-ylmethyl)amino]methylamino]butanoic acid
CID 145463170
propan-2-yl N-(1,3-thiazol-5-ylmethyl)carbamate
CID 116658029
(2S)-2-amino-3-(1,3-thiazol-5-ylmethylsulfanyl)propanoic acid
CID 107773520
1-(1,3-thiazol-5-yl)propan-2-amine
CID 60748054

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid?
The IUPAC name of 2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid (CID 112643655) is 2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid?
The canonical SMILES for 2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid is CC(C(=O)O)S(=O)Cc1cncs1.
What is the InChIKey of 2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid?
The InChIKey is XAIVLWWOYJTTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S2/c1-5(7(9)10)13(11)3-6-2-8-4-12-6/h2,4-5H,3H2,1H3,(H,9,10).
What are the key properties of 2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid?
2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid has a molecular weight of 219.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-5-ylmethylsulfinyl)propanoic acid is sourced from PubChem (CID 112643655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).