N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

C18H19N3O3S — CID 135900663

IUPACN-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESCc1ccc(C)c(NC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C18H19N3O3S/c1-12-7-8-13(2)15(11-12)20-17(22)9-10-19-18-14-5-3-4-6-16(14)25(23,24)21-18/h3-8,11H,9-10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyUIMDEAGHKLFJHI-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.37
Rot. Bonds4

About N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135900663) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID135900663
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESCc1ccc(C)c(NC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C18H19N3O3S/c1-12-7-8-13(2)15(11-12)20-17(22)9-10-19-18-14-5-3-4-6-16(14)25(23,24)21-18/h3-8,11H,9-10H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyUIMDEAGHKLFJHI-UHFFFAOYSA-N
XLogP2.37
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135900663) is N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is Cc1ccc(C)c(NC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is UIMDEAGHKLFJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-12-7-8-13(2)15(11-12)20-17(22)9-10-19-18-14-5-3-4-6-16(14)25(23,24)21-18/h3-8,11H,9-10H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 357.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135900663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).