2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid

C9H13NO4S2 — CID 82423477

IUPAC2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid
SMILESCCCS(=O)(=O)Cc1ncc(CC(=O)O)s1
InChIInChI=1S/C9H13NO4S2/c1-2-3-16(13,14)6-8-10-5-7(15-8)4-9(11)12/h5H,2-4,6H2,1H3,(H,11,12)
InChIKeyIVNLTBGSPISBDO-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.10
Rot. Bonds6

About 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid

2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 82423477) has the molecular formula C9H13NO4S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID82423477
Molecular FormulaC9H13NO4S2
Molecular Weight263.34 g/mol
Exact Mass263.03
IUPAC Name2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid
SMILESCCCS(=O)(=O)Cc1ncc(CC(=O)O)s1
InChIInChI=1S/C9H13NO4S2/c1-2-3-16(13,14)6-8-10-5-7(15-8)4-9(11)12/h5H,2-4,6H2,1H3,(H,11,12)
InChIKeyIVNLTBGSPISBDO-UHFFFAOYSA-N
XLogP1.10
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]methanamine
CID 82191047
2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetonitrile
CID 82423476
N-[[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 82423466
2-methoxy-N-[[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 82423472
2-(5-hexyl-1,3-thiazol-2-yl)acetic acid
CID 3681414
4-(propylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974083
2-(2-bromo-1,3-thiazol-5-yl)acetic acid
CID 71721405
2-[2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82422966
2-[2-[(1-ethylpiperidin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 115091040
2-[2-(4-propylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 116852062
2-(2-amino-1,3-thiazol-5-yl)acetic acid;methoxymethane
CID 126619372
2-[2-[(1-methylpiperidin-2-yl)methyl]-1,3-thiazol-5-yl]acetic acid
CID 115091039

Frequently Asked Questions

What is the IUPAC name of 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid (CID 82423477) is 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid is CCCS(=O)(=O)Cc1ncc(CC(=O)O)s1.
What is the InChIKey of 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is IVNLTBGSPISBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S2/c1-2-3-16(13,14)6-8-10-5-7(15-8)4-9(11)12/h5H,2-4,6H2,1H3,(H,11,12).
What are the key properties of 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 263.34 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(propylsulfonylmethyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82423477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).