N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide

C18H19N3O3S — CID 136644396

IUPACN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H19N3O3S/c1-13-7-9-14(10-8-13)18(22)20-12-4-11-19-17-15-5-2-3-6-16(15)25(23,24)21-17/h2-3,5-10H,4,11-12H2,1H3,(H,19,21)(H,20,22)
InChIKeyVKFARTNLBMXLGY-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.85
Rot. Bonds5

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

N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide (PubChem CID 136644396) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide
PubChem CID136644396
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H19N3O3S/c1-13-7-9-14(10-8-13)18(22)20-12-4-11-19-17-15-5-2-3-6-16(15)25(23,24)21-17/h2-3,5-10H,4,11-12H2,1H3,(H,19,21)(H,20,22)
InChIKeyVKFARTNLBMXLGY-UHFFFAOYSA-N
XLogP1.85
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.85
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-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide?
The IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide (CID 136644396) is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide?
The InChIKey is VKFARTNLBMXLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-13-7-9-14(10-8-13)18(22)20-12-4-11-19-17-15-5-2-3-6-16(15)25(23,24)21-17/h2-3,5-10H,4,11-12H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide?
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide has a molecular weight of 357.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide is sourced from PubChem (CID 136644396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).