N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide

C19H21N3O3S — CID 135483451

IUPACN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C/N=C1\NS(=O)(=O)c2ccccc21)CNC(=O)c1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-19(2,13-21-18(23)14-8-4-3-5-9-14)12-20-17-15-10-6-7-11-16(15)26(24,25)22-17/h3-11H,12-13H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyYKRMANIMMRMXBK-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.18
Rot. Bonds5

About N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide

N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide (PubChem CID 135483451) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide.

Molecular Properties

Compound NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide
PubChem CID135483451
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC NameN-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide
SMILESCC(C)(C/N=C1\NS(=O)(=O)c2ccccc21)CNC(=O)c1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-19(2,13-21-18(23)14-8-4-3-5-9-14)12-20-17-15-10-6-7-11-16(15)26(24,25)22-17/h3-11H,12-13H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyYKRMANIMMRMXBK-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide?
The IUPAC name of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide (CID 135483451) is N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide.
What is the SMILES notation for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide?
The canonical SMILES for N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide is CC(C)(C/N=C1\NS(=O)(=O)c2ccccc21)CNC(=O)c1ccccc1.
What is the InChIKey of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide?
The InChIKey is YKRMANIMMRMXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-19(2,13-21-18(23)14-8-4-3-5-9-14)12-20-17-15-10-6-7-11-16(15)26(24,25)22-17/h3-11H,12-13H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide?
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-2,2-dimethylpropyl]benzamide has a molecular weight of 371.46 g/mol, XLogP of 2.18, 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]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 135483451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).