[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

C20H14Cl2N2O2S — CID 46194296

IUPAC[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESO=C(c1cccnc1Oc1cc(Cl)ccc1Cl)N1CCSc2ccccc21
InChIInChI=1S/C20H14Cl2N2O2S/c21-13-7-8-15(22)17(12-13)26-19-14(4-3-9-23-19)20(25)24-10-11-27-18-6-2-1-5-16(18)24/h1-9,12H,10-11H2
InChIKeyDKFZNOHEFDTEMX-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.93
Rot. Bonds3

About [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone

[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (PubChem CID 46194296) has the molecular formula C20H14Cl2N2O2S and a molecular weight of 417.32 g/mol. Its IUPAC name is [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.

Molecular Properties

Compound Name[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
PubChem CID46194296
Molecular FormulaC20H14Cl2N2O2S
Molecular Weight417.32 g/mol
Exact Mass416.02
IUPAC Name[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESO=C(c1cccnc1Oc1cc(Cl)ccc1Cl)N1CCSc2ccccc21
InChIInChI=1S/C20H14Cl2N2O2S/c21-13-7-8-15(22)17(12-13)26-19-14(4-3-9-23-19)20(25)24-10-11-27-18-6-2-1-5-16(18)24/h1-9,12H,10-11H2
InChIKeyDKFZNOHEFDTEMX-UHFFFAOYSA-N
XLogP5.93
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(3,4-dihydro-2H-quinoxalin-1-yl)methanone
CID 59294486
[2-(2,4-dichlorophenoxy)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 46194987
(3-chloro-4-pyridinyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 66483310
(5-bromo-2-chloro-3-pyridinyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 62001205
2,3-dihydro-1,4-benzothiazin-4-yl-(2-fluoro-5-methylphenyl)methanone
CID 62509753
(2-chloro-4-pyridinyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51257923
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-methylsulfanylphenyl)methanone
CID 112817949
[2-(2,5-dichlorophenoxy)-5-fluoro-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 59294494
[4-(2,5-dichlorophenoxy)-3-pyridinyl]-(4-propan-2-yl-2,3-dihydroquinoxalin-1-yl)methanone
CID 71461055
(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 52575094
2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
CID 51155293
(2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55342446

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The IUPAC name of [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (CID 46194296) is [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.
What is the SMILES notation for [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The canonical SMILES for [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is O=C(c1cccnc1Oc1cc(Cl)ccc1Cl)N1CCSc2ccccc21.
What is the InChIKey of [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The InChIKey is DKFZNOHEFDTEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O2S/c21-13-7-8-15(22)17(12-13)26-19-14(4-3-9-23-19)20(25)24-10-11-27-18-6-2-1-5-16(18)24/h1-9,12H,10-11H2.
What are the key properties of [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone has a molecular weight of 417.32 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is sourced from PubChem (CID 46194296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).