sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate

C12H10NNaO4S2 — CID 50987266

IUPACsodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate
SMILESCS(=O)(=O)c1ccc(-c2csc(CC(=O)[O-])n2)cc1.[Na+]
InChIInChI=1S/C12H11NO4S2.Na/c1-19(16,17)9-4-2-8(3-5-9)10-7-18-11(13-10)6-12(14)15;/h2-5,7H,6H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyDDWPXTMUCODFMB-UHFFFAOYSA-M
MW319.34 g/mol
LogP-2.49
Rot. Bonds4

About sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate

sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate (PubChem CID 50987266) has the molecular formula C12H10NNaO4S2 and a molecular weight of 319.34 g/mol. Its IUPAC name is sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Namesodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate
PubChem CID50987266
Molecular FormulaC12H10NNaO4S2
Molecular Weight319.34 g/mol
Exact Mass318.99
IUPAC Namesodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate
SMILESCS(=O)(=O)c1ccc(-c2csc(CC(=O)[O-])n2)cc1.[Na+]
InChIInChI=1S/C12H11NO4S2.Na/c1-19(16,17)9-4-2-8(3-5-9)10-7-18-11(13-10)6-12(14)15;/h2-5,7H,6H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyDDWPXTMUCODFMB-UHFFFAOYSA-M
XLogP-2.49
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-2.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate?
The IUPAC name of sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate (CID 50987266) is sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate?
The canonical SMILES for sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate is CS(=O)(=O)c1ccc(-c2csc(CC(=O)[O-])n2)cc1.[Na+].
What is the InChIKey of sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate?
The InChIKey is DDWPXTMUCODFMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11NO4S2.Na/c1-19(16,17)9-4-2-8(3-5-9)10-7-18-11(13-10)6-12(14)15;/h2-5,7H,6H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate?
sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate has a molecular weight of 319.34 g/mol, XLogP of -2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 50987266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).