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

C19H21N3O3S — CID 135460659

IUPACN-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
SMILESCc1cccc(NC(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)c1C
InChIInChI=1S/C19H21N3O3S/c1-13-7-5-9-16(14(13)2)21-18(23)11-6-12-20-19-15-8-3-4-10-17(15)26(24,25)22-19/h3-5,7-10H,6,11-12H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyVVNRBADXLGKPLZ-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.76
Rot. Bonds5

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

N-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide (PubChem CID 135460659) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
PubChem CID135460659
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC NameN-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
SMILESCc1cccc(NC(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)c1C
InChIInChI=1S/C19H21N3O3S/c1-13-7-5-9-16(14(13)2)21-18(23)11-6-12-20-19-15-8-3-4-10-17(15)26(24,25)22-19/h3-5,7-10H,6,11-12H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyVVNRBADXLGKPLZ-UHFFFAOYSA-N
XLogP2.76
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide (CID 135460659) is N-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide is Cc1cccc(NC(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
The InChIKey is VVNRBADXLGKPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-13-7-5-9-16(14(13)2)21-18(23)11-6-12-20-19-15-8-3-4-10-17(15)26(24,25)22-19/h3-5,7-10H,6,11-12H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
N-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide has a molecular weight of 371.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide is sourced from PubChem (CID 135460659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).