2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine

C17H16N2S — CID 162414419

IUPAC2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine
SMILESc1ccc(C2CCN3Cc4ccccc4SC3=N2)cc1
InChIInChI=1S/C17H16N2S/c1-2-6-13(7-3-1)15-10-11-19-12-14-8-4-5-9-16(14)20-17(19)18-15/h1-9,15H,10-12H2
InChIKeyLGLFHDSHHHMTAA-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.10
Rot. Bonds1

About 2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine

2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine (PubChem CID 162414419) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine.

Molecular Properties

Compound Name2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine
PubChem CID162414419
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine
SMILESc1ccc(C2CCN3Cc4ccccc4SC3=N2)cc1
InChIInChI=1S/C17H16N2S/c1-2-6-13(7-3-1)15-10-11-19-12-14-8-4-5-9-16(14)20-17(19)18-15/h1-9,15H,10-12H2
InChIKeyLGLFHDSHHHMTAA-UHFFFAOYSA-N
XLogP4.10
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine?
The IUPAC name of 2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine (CID 162414419) is 2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine.
What is the SMILES notation for 2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine?
The canonical SMILES for 2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine is c1ccc(C2CCN3Cc4ccccc4SC3=N2)cc1.
What is the InChIKey of 2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine?
The InChIKey is LGLFHDSHHHMTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-2-6-13(7-3-1)15-10-11-19-12-14-8-4-5-9-16(14)20-17(19)18-15/h1-9,15H,10-12H2.
What are the key properties of 2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine?
2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine has a molecular weight of 280.40 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]benzothiazine is sourced from PubChem (CID 162414419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).