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

C17H17N3O3S — CID 135470117

IUPACN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H17N3O3S/c1-12-6-2-3-7-13(12)17(21)19-11-10-18-16-14-8-4-5-9-15(14)24(22,23)20-16/h2-9H,10-11H2,1H3,(H,18,20)(H,19,21)
InChIKeyWRUZZKNRSVBWRN-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.46
Rot. Bonds4

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

N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide (PubChem CID 135470117) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide
PubChem CID135470117
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H17N3O3S/c1-12-6-2-3-7-13(12)17(21)19-11-10-18-16-14-8-4-5-9-15(14)24(22,23)20-16/h2-9H,10-11H2,1H3,(H,18,20)(H,19,21)
InChIKeyWRUZZKNRSVBWRN-UHFFFAOYSA-N
XLogP1.46
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.46
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-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide?
The IUPAC name of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide (CID 135470117) is N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide is Cc1ccccc1C(=O)NCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide?
The InChIKey is WRUZZKNRSVBWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-12-6-2-3-7-13(12)17(21)19-11-10-18-16-14-8-4-5-9-15(14)24(22,23)20-16/h2-9H,10-11H2,1H3,(H,18,20)(H,19,21).
What are the key properties of N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide?
N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide has a molecular weight of 343.41 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-2-methylbenzamide is sourced from PubChem (CID 135470117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).