sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate

C11H8NNaO2S — CID 165469822

IUPACsodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate
SMILESCc1sc(C(=O)[O-])nc1-c1ccccc1.[Na+]
InChIInChI=1S/C11H9NO2S.Na/c1-7-9(8-5-3-2-4-6-8)12-10(15-7)11(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1
InChIKeyZMXZAOOYNGUHLY-UHFFFAOYSA-M
MW241.25 g/mol
LogP-1.51
Rot. Bonds2

About sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate

sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate (PubChem CID 165469822) has the molecular formula C11H8NNaO2S and a molecular weight of 241.25 g/mol. Its IUPAC name is sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namesodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate
PubChem CID165469822
Molecular FormulaC11H8NNaO2S
Molecular Weight241.25 g/mol
Exact Mass241.02
IUPAC Namesodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate
SMILESCc1sc(C(=O)[O-])nc1-c1ccccc1.[Na+]
InChIInChI=1S/C11H9NO2S.Na/c1-7-9(8-5-3-2-4-6-8)12-10(15-7)11(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1
InChIKeyZMXZAOOYNGUHLY-UHFFFAOYSA-M
XLogP-1.51
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-1.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate?
The IUPAC name of sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate (CID 165469822) is sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate is Cc1sc(C(=O)[O-])nc1-c1ccccc1.[Na+].
What is the InChIKey of sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate?
The InChIKey is ZMXZAOOYNGUHLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9NO2S.Na/c1-7-9(8-5-3-2-4-6-8)12-10(15-7)11(13)14;/h2-6H,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate?
sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate has a molecular weight of 241.25 g/mol, XLogP of -1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methyl-4-phenyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 165469822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).