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

C21H24N2O3S — CID 7367131

IUPAC[(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone
SMILESCCN1[C@H](C(=O)c2ccccc2)/C(=N/C(C)(C)C)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H24N2O3S/c1-5-23-19(20(24)15-11-7-6-8-12-15)18(22-21(2,3)4)16-13-9-10-14-17(16)27(23,25)26/h6-14,19H,5H2,1-4H3/b22-18+/t19-/m0/s1
InChIKeySCDRENIFJXKSES-HXTJDARSSA-N
MW384.50 g/mol
LogP3.55
Rot. Bonds3

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

[(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone (PubChem CID 7367131) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is [(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone
PubChem CID7367131
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name[(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone
SMILESCCN1[C@H](C(=O)c2ccccc2)/C(=N/C(C)(C)C)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H24N2O3S/c1-5-23-19(20(24)15-11-7-6-8-12-15)18(22-21(2,3)4)16-13-9-10-14-17(16)27(23,25)26/h6-14,19H,5H2,1-4H3/b22-18+/t19-/m0/s1
InChIKeySCDRENIFJXKSES-HXTJDARSSA-N
XLogP3.55
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S)-2-ethyl-4-(2-hydroxyethylimino)-1,1-dioxo-3H-1lambda6,2-benzothiazin-3-yl]-phenylmethanone
CID 7395864
3-(3,4-dichlorobenzoyl)-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 123512616
2-(3-benzoyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-2-yl)-N,N-diethylacetamide
CID 57377710
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzoic acid
CID 91369564
3-benzoyl-1,1-dioxo-2-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1λ6,2-benzothiazin-4-one
CID 57377707
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2-methylpropanoic acid
CID 135399643
3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazine-3-carbonyl)benzamide
CID 90821398
3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91498228
2-methyl-2-[(2-methyl-1-oxo-1-phenylpropan-2-yl)diazenyl]-1-phenylpropan-1-one
CID 12576841
1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid
CID 70451061
(2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate
CID 23612078
2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 66664926

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
The IUPAC name of [(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone (CID 7367131) is [(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone is CCN1[C@H](C(=O)c2ccccc2)/C(=N/C(C)(C)C)c2ccccc2S1(=O)=O.
What is the InChIKey of [(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
The InChIKey is SCDRENIFJXKSES-HXTJDARSSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-5-23-19(20(24)15-11-7-6-8-12-15)18(22-21(2,3)4)16-13-9-10-14-17(16)27(23,25)26/h6-14,19H,5H2,1-4H3/b22-18+/t19-/m0/s1.
What are the key properties of [(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone?
[(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone has a molecular weight of 384.50 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-tert-butylimino-2-ethyl-1,1-dioxo-3H-1λ6,2-benzothiazin-3-yl]-phenylmethanone is sourced from PubChem (CID 7367131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).