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

C14H12BrNS — CID 72948023

IUPAC(3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine
SMILESBrc1ccc([C@@H]2CSc3ccccc3N2)cc1
InChIInChI=1S/C14H12BrNS/c15-11-7-5-10(6-8-11)13-9-17-14-4-2-1-3-12(14)16-13/h1-8,13,16H,9H2/t13-/m0/s1
InChIKeyTXRVIYZWIUIDGU-ZDUSSCGKSA-N
MW306.23 g/mol
LogP4.71
Rot. Bonds1

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

(3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 72948023) has the molecular formula C14H12BrNS and a molecular weight of 306.23 g/mol. Its IUPAC name is (3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name(3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID72948023
Molecular FormulaC14H12BrNS
Molecular Weight306.23 g/mol
Exact Mass304.99
IUPAC Name(3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine
SMILESBrc1ccc([C@@H]2CSc3ccccc3N2)cc1
InChIInChI=1S/C14H12BrNS/c15-11-7-5-10(6-8-11)13-9-17-14-4-2-1-3-12(14)16-13/h1-8,13,16H,9H2/t13-/m0/s1
InChIKeyTXRVIYZWIUIDGU-ZDUSSCGKSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of (3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine (CID 72948023) is (3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for (3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for (3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine is Brc1ccc([C@@H]2CSc3ccccc3N2)cc1.
What is the InChIKey of (3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is TXRVIYZWIUIDGU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H12BrNS/c15-11-7-5-10(6-8-11)13-9-17-14-4-2-1-3-12(14)16-13/h1-8,13,16H,9H2/t13-/m0/s1.
What are the key properties of (3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine?
(3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 306.23 g/mol, XLogP of 4.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromophenyl)-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 72948023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).