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

C18H18BrN3O3S — CID 135883723

IUPACN-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESCC(NC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1Br
InChIInChI=1S/C18H18BrN3O3S/c1-12(13-6-2-4-8-15(13)19)21-17(23)10-11-20-18-14-7-3-5-9-16(14)26(24,25)22-18/h2-9,12H,10-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyPYEANKCHPQFRQE-UHFFFAOYSA-N
MW436.33 g/mol
LogP2.76
Rot. Bonds5

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

N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135883723) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID135883723
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC NameN-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESCC(NC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1Br
InChIInChI=1S/C18H18BrN3O3S/c1-12(13-6-2-4-8-15(13)19)21-17(23)10-11-20-18-14-7-3-5-9-16(14)26(24,25)22-18/h2-9,12H,10-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyPYEANKCHPQFRQE-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 ≤ 500436.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135877171
N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135932416
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135900632
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
CID 135926631
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide
CID 136718557
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 135905206
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylpropanamide
CID 135549192
N-(1-amino-4-methylpentan-2-yl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137122504
N-[4-[(2S)-butan-2-yl]phenyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135891576
N-(4-butan-2-ylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135930572

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135883723) is N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is CC(NC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1Br.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is PYEANKCHPQFRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-12(13-6-2-4-8-15(13)19)21-17(23)10-11-20-18-14-7-3-5-9-16(14)26(24,25)22-18/h2-9,12H,10-11H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 436.33 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-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135883723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).