sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate

C16H16NNaO2S — CID 23685134

IUPACsodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESO=C([O-])c1cccc2c1CCCC2CCc1cncs1.[Na+]
InChIInChI=1S/C16H17NO2S.Na/c18-16(19)15-6-2-4-13-11(3-1-5-14(13)15)7-8-12-9-17-10-20-12;/h2,4,6,9-11H,1,3,5,7-8H2,(H,18,19);/q;+1/p-1
InChIKeyXIONXOFLBWQVCE-UHFFFAOYSA-M
MW309.37 g/mol
LogP-0.44
Rot. Bonds4

About sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate

sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 23685134) has the molecular formula C16H16NNaO2S and a molecular weight of 309.37 g/mol. Its IUPAC name is sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namesodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
PubChem CID23685134
Molecular FormulaC16H16NNaO2S
Molecular Weight309.37 g/mol
Exact Mass309.08
IUPAC Namesodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESO=C([O-])c1cccc2c1CCCC2CCc1cncs1.[Na+]
InChIInChI=1S/C16H17NO2S.Na/c18-16(19)15-6-2-4-13-11(3-1-5-14(13)15)7-8-12-9-17-10-20-12;/h2,4,6,9-11H,1,3,5,7-8H2,(H,18,19);/q;+1/p-1
InChIKeyXIONXOFLBWQVCE-UHFFFAOYSA-M
XLogP-0.44
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 23685134) is sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate is O=C([O-])c1cccc2c1CCCC2CCc1cncs1.[Na+].
What is the InChIKey of sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is XIONXOFLBWQVCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17NO2S.Na/c18-16(19)15-6-2-4-13-11(3-1-5-14(13)15)7-8-12-9-17-10-20-12;/h2,4,6,9-11H,1,3,5,7-8H2,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate?
sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 309.37 g/mol, XLogP of -0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 23685134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).