2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate

C13H12N2O2S — CID 13279540

IUPAC2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCC1=C(C(=O)OCCC#N)Sc2ccccc2N1
InChIInChI=1S/C13H12N2O2S/c1-9-12(13(16)17-8-4-7-14)18-11-6-3-2-5-10(11)15-9/h2-3,5-6,15H,4,8H2,1H3
InChIKeyYFFNLLANWBDJDF-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.89
Rot. Bonds3

About 2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate

2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 13279540) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Name2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
PubChem CID13279540
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCC1=C(C(=O)OCCC#N)Sc2ccccc2N1
InChIInChI=1S/C13H12N2O2S/c1-9-12(13(16)17-8-4-7-14)18-11-6-3-2-5-10(11)15-9/h2-3,5-6,15H,4,8H2,1H3
InChIKeyYFFNLLANWBDJDF-UHFFFAOYSA-N
XLogP2.89
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of 2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate (CID 13279540) is 2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for 2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for 2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate is CC1=C(C(=O)OCCC#N)Sc2ccccc2N1.
What is the InChIKey of 2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is YFFNLLANWBDJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-9-12(13(16)17-8-4-7-14)18-11-6-3-2-5-10(11)15-9/h2-3,5-6,15H,4,8H2,1H3.
What are the key properties of 2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 260.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 13279540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).