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

C18H17NO2S — CID 595813

IUPAC2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C18H17NO2S/c1-13-17(22-16-10-6-5-9-15(16)19-13)18(20)21-12-11-14-7-3-2-4-8-14/h2-10,19H,11-12H2,1H3
InChIKeyYQZFWNDSEARPOZ-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.22
Rot. Bonds4

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

2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate (PubChem CID 595813) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
PubChem CID595813
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)Sc2ccccc2N1
InChIInChI=1S/C18H17NO2S/c1-13-17(22-16-10-6-5-9-15(16)19-13)18(20)21-12-11-14-7-3-2-4-8-14/h2-10,19H,11-12H2,1H3
InChIKeyYQZFWNDSEARPOZ-UHFFFAOYSA-N
XLogP4.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The IUPAC name of 2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate (CID 595813) is 2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate.
What is the SMILES notation for 2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The canonical SMILES for 2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate is CC1=C(C(=O)OCCc2ccccc2)Sc2ccccc2N1.
What is the InChIKey of 2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
The InChIKey is YQZFWNDSEARPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-13-17(22-16-10-6-5-9-15(16)19-13)18(20)21-12-11-14-7-3-2-4-8-14/h2-10,19H,11-12H2,1H3.
What are the key properties of 2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate?
2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate is sourced from PubChem (CID 595813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).