4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one

C20H23N3O3S — CID 18675419

IUPAC4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one
SMILESCCN(CC)CCN1C(=O)C(c2ccccc2)Sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H23N3O3S/c1-3-21(4-2)12-13-22-17-11-10-16(23(25)26)14-18(17)27-19(20(22)24)15-8-6-5-7-9-15/h5-11,14,19H,3-4,12-13H2,1-2H3
InChIKeyOGSQGRBFHGXZKP-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.12
Rot. Bonds7

About 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one

4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one (PubChem CID 18675419) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one
PubChem CID18675419
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one
SMILESCCN(CC)CCN1C(=O)C(c2ccccc2)Sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H23N3O3S/c1-3-21(4-2)12-13-22-17-11-10-16(23(25)26)14-18(17)27-19(20(22)24)15-8-6-5-7-9-15/h5-11,14,19H,3-4,12-13H2,1-2H3
InChIKeyOGSQGRBFHGXZKP-UHFFFAOYSA-N
XLogP4.12
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N,N-diethyl-2-(7-nitro-2,3-dihydro-1,4-benzothiazin-4-yl)ethanamine
CID 59144090
3-[2-(diethylamino)ethyl]-6-nitro-4-phenyl-1,4-dihydroquinazolin-2-one
CID 19423536
3-methyl-2-(2-methyl-4-nitrophenyl)imino-5-phenyl-1,3-thiazolidin-4-one
CID 22951301
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98330995
(E)-but-2-enedioic acid;(2R,3R)-8-chloro-5-[2-(diethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 70453374
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2926224
1-methyl-6-nitro-3-phenyl-3H-indol-2-one
CID 11334666
(2'S,5R)-1-butyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 124774674
[(2S,3S)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate
CID 70380956
[(2R,3R)-5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-5-nitrobenzoate
CID 13421502
[8-chloro-5-[2-(dimethylamino)ethyl]-2-(4-methylphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 4-nitrobenzoate
CID 14627870
[(2S,3S)-2-(4-methoxyphenyl)-5-[2-[methyl(propyl)amino]ethyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] 2-chloro-4-nitrobenzoate
CID 70490553

Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one?
The IUPAC name of 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one (CID 18675419) is 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one is CCN(CC)CCN1C(=O)C(c2ccccc2)Sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one?
The InChIKey is OGSQGRBFHGXZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-21(4-2)12-13-22-17-11-10-16(23(25)26)14-18(17)27-19(20(22)24)15-8-6-5-7-9-15/h5-11,14,19H,3-4,12-13H2,1-2H3.
What are the key properties of 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one?
4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one has a molecular weight of 385.49 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)ethyl]-7-nitro-2-phenyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 18675419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).