sodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate

C11H12NNaO2S — CID 23678320

IUPACsodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate
SMILESCCN1CC(C(=O)[O-])Sc2ccccc21.[Na+]
InChIInChI=1S/C11H13NO2S.Na/c1-2-12-7-10(11(13)14)15-9-6-4-3-5-8(9)12;/h3-6,10H,2,7H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyIWZYVUWLNNIHOE-UHFFFAOYSA-M
MW245.28 g/mol
LogP-2.26
Rot. Bonds2

About sodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate

sodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate (PubChem CID 23678320) has the molecular formula C11H12NNaO2S and a molecular weight of 245.28 g/mol. Its IUPAC name is sodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Namesodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate
PubChem CID23678320
Molecular FormulaC11H12NNaO2S
Molecular Weight245.28 g/mol
Exact Mass245.05
IUPAC Namesodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate
SMILESCCN1CC(C(=O)[O-])Sc2ccccc21.[Na+]
InChIInChI=1S/C11H13NO2S.Na/c1-2-12-7-10(11(13)14)15-9-6-4-3-5-8(9)12;/h3-6,10H,2,7H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyIWZYVUWLNNIHOE-UHFFFAOYSA-M
XLogP-2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 5-2.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate?
The IUPAC name of sodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate (CID 23678320) is sodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for sodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for sodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate is CCN1CC(C(=O)[O-])Sc2ccccc21.[Na+].
What is the InChIKey of sodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate?
The InChIKey is IWZYVUWLNNIHOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO2S.Na/c1-2-12-7-10(11(13)14)15-9-6-4-3-5-8(9)12;/h3-6,10H,2,7H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate?
sodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate has a molecular weight of 245.28 g/mol, XLogP of -2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethyl-2,3-dihydro-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 23678320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).