2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide

C21H20N4O6S2 — CID 135687356

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1
InChIInChI=1S/C21H20N4O6S2/c1-14(23-20-18-9-2-3-10-19(18)33(29,30)25-20)21(26)24-15-6-4-8-17(12-15)32(27,28)22-13-16-7-5-11-31-16/h2-12,14,22H,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyZSOZZRZYERTALK-UHFFFAOYSA-N
MW488.55 g/mol
LogP1.82
Rot. Bonds7

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide (PubChem CID 135687356) has the molecular formula C21H20N4O6S2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide
PubChem CID135687356
Molecular FormulaC21H20N4O6S2
Molecular Weight488.55 g/mol
Exact Mass488.08
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1
InChIInChI=1S/C21H20N4O6S2/c1-14(23-20-18-9-2-3-10-19(18)33(29,30)25-20)21(26)24-15-6-4-8-17(12-15)32(27,28)22-13-16-7-5-11-31-16/h2-12,14,22H,13H2,1H3,(H,23,25)(H,24,26)
InChIKeyZSOZZRZYERTALK-UHFFFAOYSA-N
XLogP1.82
TPSA146.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide
CID 135925781
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596519
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 137140966
N-[3-(furan-2-ylmethylsulfamoyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86934875
(2R)-N-(3-cyanophenyl)-2-[3-(furan-2-ylmethylsulfamoyl)anilino]propanamide
CID 25499038
2-(3-chlorophenoxy)-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide
CID 55342838
2-(1,3-dioxoisoindol-2-yl)-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]acetamide
CID 24639699
N-[3-(furan-2-ylmethylsulfamoyl)phenyl]pentanamide
CID 51154986
4-(furan-2-ylmethylsulfamoyl)-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 55617154
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 135686693
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(3-propan-2-ylphenyl)pentanamide
CID 135857952
3-(2-chlorophenyl)-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide
CID 35559497

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide (CID 135687356) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide?
The InChIKey is ZSOZZRZYERTALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S2/c1-14(23-20-18-9-2-3-10-19(18)33(29,30)25-20)21(26)24-15-6-4-8-17(12-15)32(27,28)22-13-16-7-5-11-31-16/h2-12,14,22H,13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide has a molecular weight of 488.55 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 135687356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).