3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide

C16H22N4O6S2 — CID 135999661

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCCS(=O)(=O)N1CCOCC1
InChIInChI=1S/C16H22N4O6S2/c21-15(17-7-12-27(22,23)20-8-10-26-11-9-20)5-6-18-16-13-3-1-2-4-14(13)28(24,25)19-16/h1-4H,5-12H2,(H,17,21)(H,18,19)
InChIKeyDSKOYJCYDCNETN-UHFFFAOYSA-N
MW430.51 g/mol
LogP-1.11
Rot. Bonds7

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide (PubChem CID 135999661) has the molecular formula C16H22N4O6S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide
PubChem CID135999661
Molecular FormulaC16H22N4O6S2
Molecular Weight430.51 g/mol
Exact Mass430.10
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCCS(=O)(=O)N1CCOCC1
InChIInChI=1S/C16H22N4O6S2/c21-15(17-7-12-27(22,23)20-8-10-26-11-9-20)5-6-18-16-13-3-1-2-4-14(13)28(24,25)19-16/h1-4H,5-12H2,(H,17,21)(H,18,19)
InChIKeyDSKOYJCYDCNETN-UHFFFAOYSA-N
XLogP-1.11
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135958949
N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide
CID 135900282
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135995514
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
CID 135926631
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
N-(2-morpholin-4-ylsulfonylethyl)-5-oxo-5-phenylpentanamide
CID 110354154
N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 135995507
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1-phenylcyclobutyl)methyl]propanamide
CID 135939913
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 135673913
4-(2-methylphenyl)-N-(2-morpholin-4-ylsulfonylethyl)butanamide
CID 110626702

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide (CID 135999661) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCCS(=O)(=O)N1CCOCC1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide?
The InChIKey is DSKOYJCYDCNETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6S2/c21-15(17-7-12-27(22,23)20-8-10-26-11-9-20)5-6-18-16-13-3-1-2-4-14(13)28(24,25)19-16/h1-4H,5-12H2,(H,17,21)(H,18,19).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide has a molecular weight of 430.51 g/mol, XLogP of -1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-morpholin-4-ylsulfonylethyl)propanamide is sourced from PubChem (CID 135999661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).