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

C15H11ClN2O3S — CID 55342446

IUPAC(2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCSc2ccccc21
InChIInChI=1S/C15H11ClN2O3S/c16-12-9-10(18(20)21)5-6-11(12)15(19)17-7-8-22-14-4-2-1-3-13(14)17/h1-6,9H,7-8H2
InChIKeyXZGYLJIHWKDAEF-UHFFFAOYSA-N
MW334.78 g/mol
LogP4.00
Rot. Bonds2

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

(2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (PubChem CID 55342446) has the molecular formula C15H11ClN2O3S and a molecular weight of 334.78 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
PubChem CID55342446
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC Name(2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCSc2ccccc21
InChIInChI=1S/C15H11ClN2O3S/c16-12-9-10(18(20)21)5-6-11(12)15(19)17-7-8-22-14-4-2-1-3-13(14)17/h1-6,9H,7-8H2
InChIKeyXZGYLJIHWKDAEF-UHFFFAOYSA-N
XLogP4.00
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-nitrobenzoyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19608075
(3-chloro-4-pyridinyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 66483310
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-nitrophenyl)methanone
CID 60596481
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
(2-chloro-4-pyridinyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51257923
2,3-dihydro-1,4-benzothiazin-4-yl-(2-fluoro-5-methylphenyl)methanone
CID 62509753
(3-amino-2,5-difluorophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 107120654
[2-(2,5-dichlorophenoxy)-3-pyridinyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 46194296
1-(2-chloro-4-nitrobenzoyl)-7-(dimethylamino)-3,4-dihydro-2H-1-benzazepin-5-one
CID 19607822
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone (CID 55342446) is (2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCSc2ccccc21.
What is the InChIKey of (2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
The InChIKey is XZGYLJIHWKDAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3S/c16-12-9-10(18(20)21)5-6-11(12)15(19)17-7-8-22-14-4-2-1-3-13(14)17/h1-6,9H,7-8H2.
What are the key properties of (2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone?
(2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone has a molecular weight of 334.78 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone is sourced from PubChem (CID 55342446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).