3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide

C13H17N3O4S — CID 135569579

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H17N3O4S/c1-20-9-8-14-12(17)6-7-15-13-10-4-2-3-5-11(10)21(18,19)16-13/h2-5H,6-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyUJKWNFYLQQCLRH-UHFFFAOYSA-N
MW311.36 g/mol
LogP-0.12
Rot. Bonds6

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide (PubChem CID 135569579) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
PubChem CID135569579
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H17N3O4S/c1-20-9-8-14-12(17)6-7-15-13-10-4-2-3-5-11(10)21(18,19)16-13/h2-5H,6-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyUJKWNFYLQQCLRH-UHFFFAOYSA-N
XLogP-0.12
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide
CID 137050012
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylpropanamide
CID 135549192
N-(2-benzylsulfanylethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135703429
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-[(3-methylphenyl)methyl]propanamide
CID 137303654
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylbutyl)propanamide
CID 137266025
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-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 135585131
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 135905206
N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137019837
N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 154750677
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(1-methylpyrazol-3-yl)propanamide
CID 137274734

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide (CID 135569579) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide?
The InChIKey is UJKWNFYLQQCLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-20-9-8-14-12(17)6-7-15-13-10-4-2-3-5-11(10)21(18,19)16-13/h2-5H,6-9H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide has a molecular weight of 311.36 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 135569579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).