sodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C15H14NNaO2S — CID 23685136

IUPACsodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESO=C([O-])c1ccc2c(c1)CCC(Cc1cncs1)C2.[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;/h3-4,7-10H,1-2,5-6H2,(H,17,18);/q;+1/p-1
InChIKeyIQWLIFKRJYJVKF-UHFFFAOYSA-M
MW295.34 g/mol
LogP-1.14
Rot. Bonds3

About sodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate

sodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 23685136) 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)-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namesodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID23685136
Molecular FormulaC15H14NNaO2S
Molecular Weight295.34 g/mol
Exact Mass295.06
IUPAC Namesodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESO=C([O-])c1ccc2c(c1)CCC(Cc1cncs1)C2.[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;/h3-4,7-10H,1-2,5-6H2,(H,17,18);/q;+1/p-1
InChIKeyIQWLIFKRJYJVKF-UHFFFAOYSA-M
XLogP-1.14
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 ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Sodium 5-[2-(1,3-thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 23685134
sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate
CID 23685135
4-[2-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-5-yl]benzoic acid
CID 44275469
Sodium 6-(1,3-thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 23685137
3-(Thiazol-5-yl)benzoic acid
CID 66851047
5-(2-Formyl-1,3-thiazol-5-yl)-2-methylbenzoic acid
CID 125511812
4-(5-Thiazolyl)benzoic acid
CID 66953142
Ethyl 4-(1,3-thiazol-5-yl)benzoate
CID 68117249
4-[4-[[3-Cyclohexyl-1-(1,3-thiazol-5-yl)propoxy]methyl]-2-methylphenyl]-2-fluorobenzoic acid
CID 11960984
6-(5-Thiazolylmethyl)-5,6,7,8-tetrahydro-2-naphthalenecarboxylic acid
CID 13882821
5-[2-(1,3-Thiazol-5-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 13882823
6-(1,3-Thiazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 13882825

Frequently Asked Questions

What is the IUPAC name of sodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of sodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 23685136) is sodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for sodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for sodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate is O=C([O-])c1ccc2c(c1)CCC(Cc1cncs1)C2.[Na+].
What is the InChIKey of sodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is IQWLIFKRJYJVKF-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;/h3-4,7-10H,1-2,5-6H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
sodium 6-(1,3-thiazol-5-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 295.34 g/mol, XLogP of -1.14, 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)-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 23685136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).