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

C17H12NNaO3S — CID 23672769

IUPACsodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESO=C([O-])Cc1csc(-c2cccc(Oc3ccccc3)c2)n1.[Na+]
InChIInChI=1S/C17H13NO3S.Na/c19-16(20)10-13-11-22-17(18-13)12-5-4-8-15(9-12)21-14-6-2-1-3-7-14;/h1-9,11H,10H2,(H,19,20);/q;+1/p-1
InChIKeyHOKQEQWPZCJPGM-UHFFFAOYSA-M
MW333.34 g/mol
LogP-0.10
Rot. Bonds5

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

sodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 23672769) has the molecular formula C17H12NNaO3S and a molecular weight of 333.34 g/mol. Its IUPAC name is sodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namesodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID23672769
Molecular FormulaC17H12NNaO3S
Molecular Weight333.34 g/mol
Exact Mass333.04
IUPAC Namesodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESO=C([O-])Cc1csc(-c2cccc(Oc3ccccc3)c2)n1.[Na+]
InChIInChI=1S/C17H13NO3S.Na/c19-16(20)10-13-11-22-17(18-13)12-5-4-8-15(9-12)21-14-6-2-1-3-7-14;/h1-9,11H,10H2,(H,19,20);/q;+1/p-1
InChIKeyHOKQEQWPZCJPGM-UHFFFAOYSA-M
XLogP-0.10
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of sodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate (CID 23672769) is sodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for sodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for sodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate is O=C([O-])Cc1csc(-c2cccc(Oc3ccccc3)c2)n1.[Na+].
What is the InChIKey of sodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is HOKQEQWPZCJPGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13NO3S.Na/c19-16(20)10-13-11-22-17(18-13)12-5-4-8-15(9-12)21-14-6-2-1-3-7-14;/h1-9,11H,10H2,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate?
sodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 333.34 g/mol, XLogP of -0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 23672769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).