sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C15H14NNaO2S — CID 23685137

IUPACsodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESO=C([O-])C1CCc2cc(Cc3cncs3)ccc2C1.[Na+]
InChIInChI=1S/C15H15NO2S.Na/c17-15(18)13-4-3-11-5-10(1-2-12(11)7-13)6-14-8-16-9-19-14;/h1-2,5,8-9,13H,3-4,6-7H2,(H,17,18);/q;+1/p-1
InChIKeyIAQRFPKMUJQNCY-UHFFFAOYSA-M
MW295.34 g/mol
LogP-1.41
Rot. Bonds3

About sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 23685137) has the molecular formula C15H14NNaO2S and a molecular weight of 295.34 g/mol. Its IUPAC name is sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namesodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID23685137
Molecular FormulaC15H14NNaO2S
Molecular Weight295.34 g/mol
Exact Mass295.06
IUPAC Namesodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESO=C([O-])C1CCc2cc(Cc3cncs3)ccc2C1.[Na+]
InChIInChI=1S/C15H15NO2S.Na/c17-15(18)13-4-3-11-5-10(1-2-12(11)7-13)6-14-8-16-9-19-14;/h1-2,5,8-9,13H,3-4,6-7H2,(H,17,18);/q;+1/p-1
InChIKeyIAQRFPKMUJQNCY-UHFFFAOYSA-M
XLogP-1.41
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-1.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 23685137) is sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is O=C([O-])C1CCc2cc(Cc3cncs3)ccc2C1.[Na+].
What is the InChIKey of sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is IAQRFPKMUJQNCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15NO2S.Na/c17-15(18)13-4-3-11-5-10(1-2-12(11)7-13)6-14-8-16-9-19-14;/h1-2,5,8-9,13H,3-4,6-7H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 295.34 g/mol, XLogP of -1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 23685137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).