3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride

C14H19ClN2O2S — CID 3067558

IUPAC3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride
SMILESCCN(CC)CCn1c(=O)sc2ccccc2c1=O.Cl
InChIInChI=1S/C14H18N2O2S.ClH/c1-3-15(4-2)9-10-16-13(17)11-7-5-6-8-12(11)19-14(16)18;/h5-8H,3-4,9-10H2,1-2H3;1H
InChIKeySQFJCPAKCANMHM-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.19
Rot. Bonds5

About 3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride

3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride (PubChem CID 3067558) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride
PubChem CID3067558
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride
SMILESCCN(CC)CCn1c(=O)sc2ccccc2c1=O.Cl
InChIInChI=1S/C14H18N2O2S.ClH/c1-3-15(4-2)9-10-16-13(17)11-7-5-6-8-12(11)19-14(16)18;/h5-8H,3-4,9-10H2,1-2H3;1H
InChIKeySQFJCPAKCANMHM-UHFFFAOYSA-N
XLogP2.19
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(2-methylsulfanylphenyl)methanone
CID 2228740
(2-Methylsulfanylphenyl)-piperidin-1-ylmethanone
CID 2962943
[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 4780261
2H-1,3-Benzothiazine-2,4(3H)-dione
CID 3499793
(4-Benzylpiperazin-1-yl)-(2-methylsulfonylphenyl)methanone
CID 2458706
1-{2-[(2-Methoxyethyl)thio]benzoyl}-3-methylpiperidine
CID 2963122
3-(2-fluorobenzyl)-2H-1,3-benzothiazine-2,4(3H)-dione
CID 3418935
Sdccgsbi-0117396.P001
CID 24791020
S-[2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-propan-2-ylcarbamothioate
CID 44377832
4-[2-(Methylthio)benzoyl]morpholine
CID 966864
N-benzyl-N-methyl-2-(methylthio)benzamide
CID 1294128
[4-(4-Ethyl-5-methyl-thiophene-2-carbonyl)piperazin-1-yl]-phenyl-methanone
CID 7809250

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride?
The IUPAC name of 3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride (CID 3067558) is 3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride is CCN(CC)CCn1c(=O)sc2ccccc2c1=O.Cl.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride?
The InChIKey is SQFJCPAKCANMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S.ClH/c1-3-15(4-2)9-10-16-13(17)11-7-5-6-8-12(11)19-14(16)18;/h5-8H,3-4,9-10H2,1-2H3;1H.
What are the key properties of 3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride?
3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride has a molecular weight of 314.84 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-1,3-benzothiazine-2,4-dione;hydrochloride is sourced from PubChem (CID 3067558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).