5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde

C12H7NO5S — CID 169335383

IUPAC5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)S(=O)(=O)NC3=O)o1
InChIInChI=1S/C12H7NO5S/c14-6-8-2-4-10(18-8)7-1-3-9-11(5-7)19(16,17)13-12(9)15/h1-6H,(H,13,15)
InChIKeySATUTSFDLOCMGU-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.19
Rot. Bonds2

About 5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde

5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde (PubChem CID 169335383) has the molecular formula C12H7NO5S and a molecular weight of 277.26 g/mol. Its IUPAC name is 5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde
PubChem CID169335383
Molecular FormulaC12H7NO5S
Molecular Weight277.26 g/mol
Exact Mass277.00
IUPAC Name5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(-c2ccc3c(c2)S(=O)(=O)NC3=O)o1
InChIInChI=1S/C12H7NO5S/c14-6-8-2-4-10(18-8)7-1-3-9-11(5-7)19(16,17)13-12(9)15/h1-6H,(H,13,15)
InChIKeySATUTSFDLOCMGU-UHFFFAOYSA-N
XLogP1.19
TPSA93.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.19
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

5-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)furan-2-carbaldehyde
CID 675050
5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)furan-2-carbaldehyde
CID 169332554
5-(4-formylphenyl)furan-2-carbaldehyde
CID 7183276
5-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)furan-2-carbaldehyde
CID 169333699
5-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)furan-2-carbaldehyde
CID 169335246
5-[4-(2,4-difluorophenyl)phenyl]furan-2-carbaldehyde
CID 169334405
5-(4-sulfanylphenyl)furan-2-carbaldehyde
CID 169336212
5-(4-bromophenyl)furan-2-carbaldehyde
CID 619577
5-(7-fluoro-3-oxo-1,2-dihydroisoindol-5-yl)furan-2-carbaldehyde
CID 169335304
5-(3-iodo-4-methylphenyl)furan-2-carbaldehyde
CID 130498195
5-[3-chloro-4-[5-(hydroxymethyl)furan-2-yl]phenyl]furan-2-carbaldehyde
CID 169333971
5-(5-formylfuran-3-yl)furan-2-carbaldehyde
CID 175213129

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde?
The IUPAC name of 5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde (CID 169335383) is 5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde?
The canonical SMILES for 5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde is O=Cc1ccc(-c2ccc3c(c2)S(=O)(=O)NC3=O)o1.
What is the InChIKey of 5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde?
The InChIKey is SATUTSFDLOCMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO5S/c14-6-8-2-4-10(18-8)7-1-3-9-11(5-7)19(16,17)13-12(9)15/h1-6H,(H,13,15).
What are the key properties of 5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde?
5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde has a molecular weight of 277.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,3-trioxo-1,2-benzothiazol-6-yl)furan-2-carbaldehyde is sourced from PubChem (CID 169335383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).