2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid

C8H9NO4S2 — CID 21298309

IUPAC2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1csc(SCC(=O)O)n1
InChIInChI=1S/C8H9NO4S2/c1-4(7(12)13)5-2-14-8(9-5)15-3-6(10)11/h2,4H,3H2,1H3,(H,10,11)(H,12,13)
InChIKeyHFXFWOZQYITRSY-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.51
Rot. Bonds5

About 2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid

2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid (PubChem CID 21298309) has the molecular formula C8H9NO4S2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid
PubChem CID21298309
Molecular FormulaC8H9NO4S2
Molecular Weight247.30 g/mol
Exact Mass247.00
IUPAC Name2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1csc(SCC(=O)O)n1
InChIInChI=1S/C8H9NO4S2/c1-4(7(12)13)5-2-14-8(9-5)15-3-6(10)11/h2,4H,3H2,1H3,(H,10,11)(H,12,13)
InChIKeyHFXFWOZQYITRSY-UHFFFAOYSA-N
XLogP1.51
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-hexyl-1,3-thiazol-2-yl)sulfanyl]acetic acid
CID 102626094
1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-2-one
CID 43414039
2-[[4-(1H-pyrrol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 82292777
sodium 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetate
CID 84818244
2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
CID 23006954
2-amino-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]butanoic acid
CID 63035563
4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)butanoic acid
CID 55144551
2-acetamido-3-[(4-bromo-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 107768433
2-[2-(3-chloro-2-methylprop-2-enyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 106436708
(2R)-2-imidazo[2,1-b][1,3]thiazol-6-ylpropanoic acid
CID 51674828
2-[2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 114491432
2-acetamido-3-[(4-ethyl-1,3-thiazol-2-yl)sulfanyl]propanoic acid
CID 107768348

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid (CID 21298309) is 2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid is CC(C(=O)O)c1csc(SCC(=O)O)n1.
What is the InChIKey of 2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is HFXFWOZQYITRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S2/c1-4(7(12)13)5-2-14-8(9-5)15-3-6(10)11/h2,4H,3H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid?
2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 247.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethylsulfanyl)-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 21298309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).