tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate

C19H19NO2S — CID 135005228

IUPACtert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)=CSc2ccccc21
InChIInChI=1S/C19H19NO2S/c1-19(2,3)22-18(21)20-15-11-7-8-12-17(15)23-13-16(20)14-9-5-4-6-10-14/h4-13H,1-3H3
InChIKeyDBIPEFGINXHHAX-UHFFFAOYSA-N
MW325.43 g/mol
LogP5.53
Rot. Bonds1

About tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate

tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate (PubChem CID 135005228) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate
PubChem CID135005228
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Nametert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)=CSc2ccccc21
InChIInChI=1S/C19H19NO2S/c1-19(2,3)22-18(21)20-15-11-7-8-12-17(15)23-13-16(20)14-9-5-4-6-10-14/h4-13H,1-3H3
InChIKeyDBIPEFGINXHHAX-UHFFFAOYSA-N
XLogP5.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid
CID 71097363
tert-butyl 2,6-diphenyl-4H-pyridine-1-carboxylate
CID 11858652
tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate
CID 132936879
ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037
tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate
CID 16733346
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
tert-butyl 2-ethenyl-3,5-diphenyl-1,4-oxazine-4-carboxylate
CID 16733689
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
tert-butyl 3-phenylpyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 135008725
tert-butyl 7-phenyl-9-thiophen-2-yl-8-azaspiro[4.5]deca-6,9-diene-8-carboxylate
CID 11850858
tert-butyl 2-decylphenothiazine-10-carboxylate
CID 167516419

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate?
The IUPAC name of tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate (CID 135005228) is tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate?
The canonical SMILES for tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate is CC(C)(C)OC(=O)N1C(c2ccccc2)=CSc2ccccc21.
What is the InChIKey of tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate?
The InChIKey is DBIPEFGINXHHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-19(2,3)22-18(21)20-15-11-7-8-12-17(15)23-13-16(20)14-9-5-4-6-10-14/h4-13H,1-3H3.
What are the key properties of tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate?
tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate has a molecular weight of 325.43 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate is sourced from PubChem (CID 135005228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).