ethyl 2H-thiazine-6-carboxylate

C7H9NO2S — CID 143189372

IUPACethyl 2H-thiazine-6-carboxylate
SMILESCCOC(=O)C1=CC=CNS1
InChIInChI=1S/C7H9NO2S/c1-2-10-7(9)6-4-3-5-8-11-6/h3-5,8H,2H2,1H3
InChIKeyXGZFVYJLIMOTTF-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.20
Rot. Bonds2

About ethyl 2H-thiazine-6-carboxylate

ethyl 2H-thiazine-6-carboxylate (PubChem CID 143189372) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is ethyl 2H-thiazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2H-thiazine-6-carboxylate
PubChem CID143189372
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Nameethyl 2H-thiazine-6-carboxylate
SMILESCCOC(=O)C1=CC=CNS1
InChIInChI=1S/C7H9NO2S/c1-2-10-7(9)6-4-3-5-8-11-6/h3-5,8H,2H2,1H3
InChIKeyXGZFVYJLIMOTTF-UHFFFAOYSA-N
XLogP1.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E)-5-aminopenta-2,4-dienoate
CID 55285054
methyl 2H-thiazine-6-carboxylate
CID 70277741
tert-butyl 2H-thiazine-6-carboxylate
CID 141181072
ethyl (2E,4Z)-5-amino-4-aminosulfanylpenta-2,4-dienoate
CID 144636741

Frequently Asked Questions

What is the IUPAC name of ethyl 2H-thiazine-6-carboxylate?
The IUPAC name of ethyl 2H-thiazine-6-carboxylate (CID 143189372) is ethyl 2H-thiazine-6-carboxylate.
What is the SMILES notation for ethyl 2H-thiazine-6-carboxylate?
The canonical SMILES for ethyl 2H-thiazine-6-carboxylate is CCOC(=O)C1=CC=CNS1.
What is the InChIKey of ethyl 2H-thiazine-6-carboxylate?
The InChIKey is XGZFVYJLIMOTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-2-10-7(9)6-4-3-5-8-11-6/h3-5,8H,2H2,1H3.
What are the key properties of ethyl 2H-thiazine-6-carboxylate?
ethyl 2H-thiazine-6-carboxylate has a molecular weight of 171.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2H-thiazine-6-carboxylate is sourced from PubChem (CID 143189372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).