2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone

C17H17NO3S — CID 51155293

IUPAC2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCSc3ccccc32)cc1OC
InChIInChI=1S/C17H17NO3S/c1-20-14-8-7-12(11-15(14)21-2)17(19)18-9-10-22-16-6-4-3-5-13(16)18/h3-8,11H,9-10H2,1-2H3
InChIKeyJECABVSOZAJPFW-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.46
Rot. Bonds3

About 2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone

2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone (PubChem CID 51155293) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
PubChem CID51155293
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCSc3ccccc32)cc1OC
InChIInChI=1S/C17H17NO3S/c1-20-14-8-7-12(11-15(14)21-2)17(19)18-9-10-22-16-6-4-3-5-13(16)18/h3-8,11H,9-10H2,1-2H3
InChIKeyJECABVSOZAJPFW-UHFFFAOYSA-N
XLogP3.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(difluoromethoxy)-3-methoxyphenyl]-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 17476213
2,3-dihydro-1,4-benzothiazin-4-yl-(3-methoxyphenyl)methanone
CID 47005086
2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 42892997
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 16501369
(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51065210
2,3-dihydro-1,4-benzothiazin-4-yl-(4-fluorophenyl)methanone
CID 47005084
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
CID 17497583
(3-bromophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51155277
(2-bromo-4-pyridinyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 103756375
2,3-dihydro-1,4-benzothiazin-4-yl(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 103998704
(3-chloro-4-iodophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 103221344
(2-chloro-4-pyridinyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51257923

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone (CID 51155293) is 2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCSc3ccccc32)cc1OC.
What is the InChIKey of 2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone?
The InChIKey is JECABVSOZAJPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-20-14-8-7-12(11-15(14)21-2)17(19)18-9-10-22-16-6-4-3-5-13(16)18/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone?
2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone has a molecular weight of 315.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 51155293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).