(3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine

C20H17NS — CID 135015308

IUPAC(3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
SMILESc1ccc(-c2ccc([C@@H]3CSc4ccccc4N3)cc2)cc1
InChIInChI=1S/C20H17NS/c1-2-6-15(7-3-1)16-10-12-17(13-11-16)19-14-22-20-9-5-4-8-18(20)21-19/h1-13,19,21H,14H2/t19-/m0/s1
InChIKeyRSPMKAUJYFOURJ-IBGZPJMESA-N
MW303.43 g/mol
LogP5.61
Rot. Bonds2

About (3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine

(3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 135015308) has the molecular formula C20H17NS and a molecular weight of 303.43 g/mol. Its IUPAC name is (3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name(3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID135015308
Molecular FormulaC20H17NS
Molecular Weight303.43 g/mol
Exact Mass303.11
IUPAC Name(3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine
SMILESc1ccc(-c2ccc([C@@H]3CSc4ccccc4N3)cc2)cc1
InChIInChI=1S/C20H17NS/c1-2-6-15(7-3-1)16-10-12-17(13-11-16)19-14-22-20-9-5-4-8-18(20)21-19/h1-13,19,21H,14H2/t19-/m0/s1
InChIKeyRSPMKAUJYFOURJ-IBGZPJMESA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.43
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of (3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine (CID 135015308) is (3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for (3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for (3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine is c1ccc(-c2ccc([C@@H]3CSc4ccccc4N3)cc2)cc1.
What is the InChIKey of (3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is RSPMKAUJYFOURJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H17NS/c1-2-6-15(7-3-1)16-10-12-17(13-11-16)19-14-22-20-9-5-4-8-18(20)21-19/h1-13,19,21H,14H2/t19-/m0/s1.
What are the key properties of (3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine?
(3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 303.43 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-phenylphenyl)-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 135015308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).