2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one

C39H34N2O8S2 — CID 158520597

IUPAC2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCCN1C(=C(O)c2ccc(C)cc2)C(=O)c2ccccc2S1(=O)=O.CCN1C(=C(O)c2ccc3ccccc3c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H17NO4S.C18H17NO4S/c1-2-22-19(21(24)17-9-5-6-10-18(17)27(22,25)26)20(23)16-12-11-14-7-3-4-8-15(14)13-16;1-3-19-16(17(20)13-10-8-12(2)9-11-13)18(21)14-6-4-5-7-15(14)24(19,22)23/h3-13,23H,2H2,1H3;4-11,20H,3H2,1-2H3
InChIKeyGAADMYVOZJWAAW-UHFFFAOYSA-N
MW722.84 g/mol
LogP7.10
Rot. Bonds4

About 2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one

2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (PubChem CID 158520597) has the molecular formula C39H34N2O8S2 and a molecular weight of 722.84 g/mol. Its IUPAC name is 2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
PubChem CID158520597
Molecular FormulaC39H34N2O8S2
Molecular Weight722.84 g/mol
Exact Mass722.18
IUPAC Name2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one
SMILESCCN1C(=C(O)c2ccc(C)cc2)C(=O)c2ccccc2S1(=O)=O.CCN1C(=C(O)c2ccc3ccccc3c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H17NO4S.C18H17NO4S/c1-2-22-19(21(24)17-9-5-6-10-18(17)27(22,25)26)20(23)16-12-11-14-7-3-4-8-15(14)13-16;1-3-19-16(17(20)13-10-8-12(2)9-11-13)18(21)14-6-4-5-7-15(14)24(19,22)23/h3-13,23H,2H2,1H3;4-11,20H,3H2,1-2H3
InChIKeyGAADMYVOZJWAAW-UHFFFAOYSA-N
XLogP7.10
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.84
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2-ethyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 67994851
(3E)-7-fluoro-3-[hydroxy(naphthalen-2-yl)methylidene]-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-4-one
CID 46871944
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-phenacyl-1lambda6,2-benzothiazin-4-one
CID 1042998
2-[2-(dimethylamino)ethyl]-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-1lambda6,2-benzothiazin-4-one
CID 1490609
N,N-diethyl-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993037
3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-(2-phenylethyl)-1λ6,2-benzothiazin-4-one
CID 75179979
2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]-N-(3-methylphenyl)acetamide
CID 50993255
methyl 4-[2-[3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetyl]benzoate
CID 75180017
4-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]benzoic acid
CID 67764766
(3Z)-3-[hydroxy(phenyl)methylidene]-1,1-dioxo-2-[3-(4-phenylpiperazin-1-yl)propyl]-1λ6,2-benzothiazin-4-one
CID 155549972
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
N-(2-chlorophenyl)-2-[(3E)-3-[hydroxy(phenyl)methylidene]-1,1,4-trioxo-1λ6,2-benzothiazin-2-yl]acetamide
CID 50993326

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The IUPAC name of 2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one (CID 158520597) is 2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is CCN1C(=C(O)c2ccc(C)cc2)C(=O)c2ccccc2S1(=O)=O.CCN1C(=C(O)c2ccc3ccccc3c2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
The InChIKey is GAADMYVOZJWAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S.C18H17NO4S/c1-2-22-19(21(24)17-9-5-6-10-18(17)27(22,25)26)20(23)16-12-11-14-7-3-4-8-15(14)13-16;1-3-19-16(17(20)13-10-8-12(2)9-11-13)18(21)14-6-4-5-7-15(14)24(19,22)23/h3-13,23H,2H2,1H3;4-11,20H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one?
2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one has a molecular weight of 722.84 g/mol, XLogP of 7.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[hydroxy-(4-methylphenyl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one;2-ethyl-3-[hydroxy(naphthalen-2-yl)methylidene]-1,1-dioxo-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 158520597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).