sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate

C15H14NNaO2S — CID 71755869

IUPACsodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate
SMILESO=C([O-])Cc1nc2c(s1)CC(c1ccccc1)CC2.[Na+]
InChIInChI=1S/C15H15NO2S.Na/c17-15(18)9-14-16-12-7-6-11(8-13(12)19-14)10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,17,18);/q;+1/p-1
InChIKeyFCYVVNFYESGMQM-UHFFFAOYSA-M
MW295.34 g/mol
LogP-1.29
Rot. Bonds3

About sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate

sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate (PubChem CID 71755869) has the molecular formula C15H14NNaO2S and a molecular weight of 295.34 g/mol. Its IUPAC name is sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Namesodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate
PubChem CID71755869
Molecular FormulaC15H14NNaO2S
Molecular Weight295.34 g/mol
Exact Mass295.06
IUPAC Namesodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate
SMILESO=C([O-])Cc1nc2c(s1)CC(c1ccccc1)CC2.[Na+]
InChIInChI=1S/C15H15NO2S.Na/c17-15(18)9-14-16-12-7-6-11(8-13(12)19-14)10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,17,18);/q;+1/p-1
InChIKeyFCYVVNFYESGMQM-UHFFFAOYSA-M
XLogP-1.29
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 ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate?
The IUPAC name of sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate (CID 71755869) is sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate.
What is the SMILES notation for sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate?
The canonical SMILES for sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate is O=C([O-])Cc1nc2c(s1)CC(c1ccccc1)CC2.[Na+].
What is the InChIKey of sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate?
The InChIKey is FCYVVNFYESGMQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15NO2S.Na/c17-15(18)9-14-16-12-7-6-11(8-13(12)19-14)10-4-2-1-3-5-10;/h1-5,11H,6-9H2,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate?
sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate has a molecular weight of 295.34 g/mol, XLogP of -1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetate is sourced from PubChem (CID 71755869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).