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

C10H14N2O5S2 — CID 113451637

IUPACmethyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)N1CCC[C@H]1CO
InChIInChI=1S/C10H14N2O5S2/c1-17-9(14)8-10(18-6-11-8)19(15,16)12-4-2-3-7(12)5-13/h6-7,13H,2-5H2,1H3/t7-/m0/s1
InChIKeyPWWPQURCEYIURD-ZETCQYMHSA-N
MW306.37 g/mol
LogP0.08
Rot. Bonds4

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

methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate (PubChem CID 113451637) has the molecular formula C10H14N2O5S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate
PubChem CID113451637
Molecular FormulaC10H14N2O5S2
Molecular Weight306.37 g/mol
Exact Mass306.03
IUPAC Namemethyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)N1CCC[C@H]1CO
InChIInChI=1S/C10H14N2O5S2/c1-17-9(14)8-10(18-6-11-8)19(15,16)12-4-2-3-7(12)5-13/h6-7,13H,2-5H2,1H3/t7-/m0/s1
InChIKeyPWWPQURCEYIURD-ZETCQYMHSA-N
XLogP0.08
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylic acid
CID 107215330
methyl 5-(2-propylpiperazin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate
CID 120876182
methyl 5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate
CID 104773158
methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 79028511
methyl 3-[2-(hydroxymethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 43574438
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
methyl 5-(3-methoxy-3-methylpiperidin-1-yl)sulfonyl-1,3-thiazole-4-carboxylate
CID 107390968
methyl 5-chlorosulfonyl-1,3-thiazole-4-carboxylate
CID 15077125
methyl 5-[3-(2-oxopiperazin-1-yl)piperidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 120875719
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
methyl 5-[[2-(aminomethyl)cyclopentyl]sulfamoyl]-1,3-thiazole-4-carboxylate
CID 120875277
4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
CID 61409237

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate (CID 113451637) is methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1S(=O)(=O)N1CCC[C@H]1CO.
What is the InChIKey of methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate?
The InChIKey is PWWPQURCEYIURD-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14N2O5S2/c1-17-9(14)8-10(18-6-11-8)19(15,16)12-4-2-3-7(12)5-13/h6-7,13H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate?
methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113451637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).