3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine

C15H12ClNS — CID 2798224

IUPAC3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine
SMILESCc1cc(C2=Nc3ccccc3SC2)ccc1Cl
InChIInChI=1S/C15H12ClNS/c1-10-8-11(6-7-12(10)16)14-9-18-15-5-3-2-4-13(15)17-14/h2-8H,9H2,1H3
InChIKeyWDHXNFYSMDBXHS-UHFFFAOYSA-N
MW273.79 g/mol
LogP4.87
Rot. Bonds1

About 3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine

3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine (PubChem CID 2798224) has the molecular formula C15H12ClNS and a molecular weight of 273.79 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine
PubChem CID2798224
Molecular FormulaC15H12ClNS
Molecular Weight273.79 g/mol
Exact Mass273.04
IUPAC Name3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine
SMILESCc1cc(C2=Nc3ccccc3SC2)ccc1Cl
InChIInChI=1S/C15H12ClNS/c1-10-8-11(6-7-12(10)16)14-9-18-15-5-3-2-4-13(15)17-14/h2-8H,9H2,1H3
InChIKeyWDHXNFYSMDBXHS-UHFFFAOYSA-N
XLogP4.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine (CID 2798224) is 3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine is Cc1cc(C2=Nc3ccccc3SC2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine?
The InChIKey is WDHXNFYSMDBXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNS/c1-10-8-11(6-7-12(10)16)14-9-18-15-5-3-2-4-13(15)17-14/h2-8H,9H2,1H3.
What are the key properties of 3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine?
3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine has a molecular weight of 273.79 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine is sourced from PubChem (CID 2798224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).