sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate

C14H12NNaO2S — CID 23685135

IUPACsodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)CC(Cc1cncs1)C2.[Na+]
InChIInChI=1S/C14H13NO2S.Na/c16-14(17)11-2-1-10-3-9(4-12(10)6-11)5-13-7-15-8-18-13;/h1-2,6-9H,3-5H2,(H,16,17);/q;+1/p-1
InChIKeyGAKOGHALQOJBOO-UHFFFAOYSA-M
MW281.31 g/mol
LogP-1.53
Rot. Bonds3

About sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate

sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate (PubChem CID 23685135) has the molecular formula C14H12NNaO2S and a molecular weight of 281.31 g/mol. Its IUPAC name is sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Namesodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate
PubChem CID23685135
Molecular FormulaC14H12NNaO2S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Namesodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)CC(Cc1cncs1)C2.[Na+]
InChIInChI=1S/C14H13NO2S.Na/c16-14(17)11-2-1-10-3-9(4-12(10)6-11)5-13-7-15-8-18-13;/h1-2,6-9H,3-5H2,(H,16,17);/q;+1/p-1
InChIKeyGAKOGHALQOJBOO-UHFFFAOYSA-M
XLogP-1.53
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate?
The IUPAC name of sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate (CID 23685135) is sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate.
What is the SMILES notation for sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate?
The canonical SMILES for sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate is O=C([O-])c1ccc2c(c1)CC(Cc1cncs1)C2.[Na+].
What is the InChIKey of sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate?
The InChIKey is GAKOGHALQOJBOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13NO2S.Na/c16-14(17)11-2-1-10-3-9(4-12(10)6-11)5-13-7-15-8-18-13;/h1-2,6-9H,3-5H2,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate?
sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate has a molecular weight of 281.31 g/mol, XLogP of -1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1H-indene-5-carboxylate is sourced from PubChem (CID 23685135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).