3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde

C18H13NO5S — CID 136601792

IUPAC3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde
SMILESCN1C(c2c(C=O)oc3ccccc23)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H13NO5S/c1-19-17(16-11-6-2-4-8-13(11)24-14(16)10-20)18(21)12-7-3-5-9-15(12)25(19,22)23/h2-10,21H,1H3
InChIKeyLVPPOIFSAXVVCH-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.26
Rot. Bonds2

About 3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde

3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde (PubChem CID 136601792) has the molecular formula C18H13NO5S and a molecular weight of 355.37 g/mol. Its IUPAC name is 3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde
PubChem CID136601792
Molecular FormulaC18H13NO5S
Molecular Weight355.37 g/mol
Exact Mass355.05
IUPAC Name3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde
SMILESCN1C(c2c(C=O)oc3ccccc23)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C18H13NO5S/c1-19-17(16-11-6-2-4-8-13(11)24-14(16)10-20)18(21)12-7-3-5-9-15(12)25(19,22)23/h2-10,21H,1H3
InChIKeyLVPPOIFSAXVVCH-UHFFFAOYSA-N
XLogP3.26
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methylselanyl-1-benzofuran-2-carbaldehyde
CID 13310666
6-methyl-5,5-dioxoindeno[1,2-c][1,2]benzothiazin-11-one
CID 138593696
2-ethyl-1,1-dioxo-3-(5-phenyl-1,3,4-oxadiazol-2-yl)-1λ6,2-benzothiazin-4-ol
CID 135838381
4-hydroxy-N-(4-hydroxy-8-methyl-2-oxochromen-3-yl)-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154507393
methyl 2-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)acetate
CID 176910874
1-adamantyl-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)methanone
CID 46908488
N-(6,8-dichloro-4-hydroxy-2-oxochromen-3-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154507392
4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54715406
5-dibenzofuran-1-ylfuran-2-carbaldehyde
CID 169332087
4-hydroxy-2-methyl-N-(6-methyl-4-oxochromen-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154171358
4-[2-(4-hydroxyphenyl)-1-benzofuran-3-yl]phenol
CID 139612412
4-(2-formylphenyl)-2-oxochromene-3-carboxylate
CID 57367276

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde?
The IUPAC name of 3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde (CID 136601792) is 3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde is CN1C(c2c(C=O)oc3ccccc23)=C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde?
The InChIKey is LVPPOIFSAXVVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO5S/c1-19-17(16-11-6-2-4-8-13(11)24-14(16)10-20)18(21)12-7-3-5-9-15(12)25(19,22)23/h2-10,21H,1H3.
What are the key properties of 3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde?
3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde has a molecular weight of 355.37 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 136601792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).