[(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone

C18H18N2O3S — CID 6956826

IUPAC[(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone
SMILESCCN1[C@H](C(=O)c2ccccc2)/C(=N/C)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H18N2O3S/c1-3-20-17(18(21)13-9-5-4-6-10-13)16(19-2)14-11-7-8-12-15(14)24(20,22)23/h4-12,17H,3H2,1-2H3/b19-16+/t17-/m0/s1
InChIKeyGNCIERVYIADMPT-PJCCXHTNSA-N
MW342.42 g/mol
LogP2.38
Rot. Bonds3

About [(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone

[(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone (PubChem CID 6956826) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is [(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone
PubChem CID6956826
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name[(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone
SMILESCCN1[C@H](C(=O)c2ccccc2)/C(=N/C)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H18N2O3S/c1-3-20-17(18(21)13-9-5-4-6-10-13)16(19-2)14-11-7-8-12-15(14)24(20,22)23/h4-12,17H,3H2,1-2H3/b19-16+/t17-/m0/s1
InChIKeyGNCIERVYIADMPT-PJCCXHTNSA-N
XLogP2.38
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-Methyl-3-(piperidine-1-sulfonyl)phenyl]-2-[2-(4-methylphenyl)-2-oxoethyl]-2,3-dihydropyridazin-3-one
CID 23611690
2-methyl-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide
CID 7601754
2-benzyl-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide
CID 16060420
(Z)-N-(3-(Dimethylamino)-4-oxonaphthalen-1(4H)-ylidene)benzenesulfonamide
CID 6318289
2-Ethyl-4-oxo-3,4-dihydro-2h-1,2-benzothiazine-1,1-dioxide
CID 70954767
N-(3-benzoyl-2-methyl-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-ylidene)-4-fluorobenzamide
CID 145916792
(4-fluorophenyl)-[1-[3-[(4Z)-4-hydroxyimino-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl]propyl]piperidin-4-yl]methanone
CID 59060745
(4-fluorophenyl)-[1-[3-(4-hydroxyimino-1,1-dioxo-3H-1lambda6,2-benzothiazin-2-yl)propyl]piperidin-4-yl]methanone
CID 72503873
3-(3-fluorobenzoyl)-2-methyl-1,1-dioxo-3H-1lambda6,2-benzothiazin-4-one
CID 91033847
2-methyl-1,1-dioxo-3-[3-(trifluoromethyl)benzoyl]-3H-1lambda6,2-benzothiazin-4-one
CID 91124014
2-methyl-1,1-dioxo-3-[4-(trifluoromethyl)benzoyl]-3H-1lambda6,2-benzothiazin-4-one
CID 91491956
(4-fluorophenyl)-[1-(4-hydroxyimino-1,1-dioxo-2-propyl-3H-1lambda6,2-benzothiazin-3-yl)piperidin-4-yl]methanone
CID 173302393

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
The IUPAC name of [(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone (CID 6956826) is [(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone is CCN1[C@H](C(=O)c2ccccc2)/C(=N/C)c2ccccc2S1(=O)=O.
What is the InChIKey of [(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
The InChIKey is GNCIERVYIADMPT-PJCCXHTNSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-3-20-17(18(21)13-9-5-4-6-10-13)16(19-2)14-11-7-8-12-15(14)24(20,22)23/h4-12,17H,3H2,1-2H3/b19-16+/t17-/m0/s1.
What are the key properties of [(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
[(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone has a molecular weight of 342.42 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-ethyl-4-methylimino-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone is sourced from PubChem (CID 6956826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).