4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide

C16H24N4O4S — CID 137050012

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide
SMILESCOCCNCCNC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H24N4O4S/c1-24-12-11-17-9-10-18-15(21)7-4-8-19-16-13-5-2-3-6-14(13)25(22,23)20-16/h2-3,5-6,17H,4,7-12H2,1H3,(H,18,21)(H,19,20)
InChIKeyVFOKAUAJJOZPGY-UHFFFAOYSA-N
MW368.46 g/mol
LogP-0.14
Rot. Bonds10

About 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide (PubChem CID 137050012) has the molecular formula C16H24N4O4S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide
PubChem CID137050012
Molecular FormulaC16H24N4O4S
Molecular Weight368.46 g/mol
Exact Mass368.15
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide
SMILESCOCCNCCNC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H24N4O4S/c1-24-12-11-17-9-10-18-15(21)7-4-8-19-16-13-5-2-3-6-14(13)25(22,23)20-16/h2-3,5-6,17H,4,7-12H2,1H3,(H,18,21)(H,19,20)
InChIKeyVFOKAUAJJOZPGY-UHFFFAOYSA-N
XLogP-0.14
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide (CID 137050012) is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide is COCCNCCNC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide?
The InChIKey is VFOKAUAJJOZPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S/c1-24-12-11-17-9-10-18-15(21)7-4-8-19-16-13-5-2-3-6-14(13)25(22,23)20-16/h2-3,5-6,17H,4,7-12H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide has a molecular weight of 368.46 g/mol, XLogP of -0.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide is sourced from PubChem (CID 137050012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).