lithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate

C9H11LiN2O2S — CID 164526442

IUPAClithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate
SMILESO=C([O-])c1ncc(CN2CCCC2)s1.[Li+]
InChIInChI=1S/C9H12N2O2S.Li/c12-9(13)8-10-5-7(14-8)6-11-3-1-2-4-11;/h5H,1-4,6H2,(H,12,13);/q;+1/p-1
InChIKeyNEDWGRUBHPUUJP-UHFFFAOYSA-M
MW218.21 g/mol
LogP-2.89
Rot. Bonds3

About lithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate

lithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate (PubChem CID 164526442) has the molecular formula C9H11LiN2O2S and a molecular weight of 218.21 g/mol. Its IUPAC name is lithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namelithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate
PubChem CID164526442
Molecular FormulaC9H11LiN2O2S
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namelithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate
SMILESO=C([O-])c1ncc(CN2CCCC2)s1.[Li+]
InChIInChI=1S/C9H12N2O2S.Li/c12-9(13)8-10-5-7(14-8)6-11-3-1-2-4-11;/h5H,1-4,6H2,(H,12,13);/q;+1/p-1
InChIKeyNEDWGRUBHPUUJP-UHFFFAOYSA-M
XLogP-2.89
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]acetate
CID 53520820
2-[(2-Methyl-1,3-thiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257702
2-[1,3-Thiazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 112641443
5-[(Dimethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 18442835
5-(Aminomethyl)-1,3-thiazole-2-carboxylic acid
CID 22099290
Lithium 5-[(dimethylamino)methyl]-1,3-thiazole-2-carboxylate
CID 23688409
2-Thiazolecarboxylate, 5-methyl-, sodium salt
CID 28875566
Sodium 5-methylthiazole-2-carboxylate
CID 46911880
CID 66786048
CID 66786048
5-(Pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylic acid
CID 117192663
3,5-Dimethyl-1,3-thiazol-3-ium-2-carboxylate
CID 138678016
Ethane;5-methyl-1,3-thiazole-2-carboxylic acid
CID 144810607

Frequently Asked Questions

What is the IUPAC name of lithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of lithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate (CID 164526442) is lithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for lithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for lithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate is O=C([O-])c1ncc(CN2CCCC2)s1.[Li+].
What is the InChIKey of lithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate?
The InChIKey is NEDWGRUBHPUUJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N2O2S.Li/c12-9(13)8-10-5-7(14-8)6-11-3-1-2-4-11;/h5H,1-4,6H2,(H,12,13);/q;+1/p-1.
What are the key properties of lithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate?
lithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate has a molecular weight of 218.21 g/mol, XLogP of -2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-(pyrrolidin-1-ylmethyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 164526442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).