5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid

C9H12N2O5S2 — CID 107215330

IUPAC5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1S(=O)(=O)N1CCC[C@H]1CO
InChIInChI=1S/C9H12N2O5S2/c12-4-6-2-1-3-11(6)18(15,16)9-7(8(13)14)10-5-17-9/h5-6,12H,1-4H2,(H,13,14)/t6-/m0/s1
InChIKeyAFGWPQLYXCYOJV-LURJTMIESA-N
MW292.34 g/mol
LogP-0.01
Rot. Bonds4

About 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid

5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid (PubChem CID 107215330) has the molecular formula C9H12N2O5S2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid
PubChem CID107215330
Molecular FormulaC9H12N2O5S2
Molecular Weight292.34 g/mol
Exact Mass292.02
IUPAC Name5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1S(=O)(=O)N1CCC[C@H]1CO
InChIInChI=1S/C9H12N2O5S2/c12-4-6-2-1-3-11(6)18(15,16)9-7(8(13)14)10-5-17-9/h5-6,12H,1-4H2,(H,13,14)/t6-/m0/s1
InChIKeyAFGWPQLYXCYOJV-LURJTMIESA-N
XLogP-0.01
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate
CID 113451637
5-[3-(hydroxymethyl)azetidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid
CID 107215906
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
5-[cyclopentyl(methyl)sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 113391916
[1-(2-chloropyrimidin-5-yl)sulfonylpyrrolidin-2-yl]methanol
CID 61409927
[(2R)-1-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]pyrrolidin-2-yl]methanol
CID 103833916
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenoxy]acetic acid
CID 61408834
[1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]methanol
CID 61409885
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3294316
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260963
3-fluoro-4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 79186864
2,6-difluoro-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215276

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid (CID 107215330) is 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1S(=O)(=O)N1CCC[C@H]1CO.
What is the InChIKey of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is AFGWPQLYXCYOJV-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N2O5S2/c12-4-6-2-1-3-11(6)18(15,16)9-7(8(13)14)10-5-17-9/h5-6,12H,1-4H2,(H,13,14)/t6-/m0/s1.
What are the key properties of 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid?
5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 107215330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).