N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide

C15H17BrN2O3S — CID 84858367

IUPACN-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NN=CC(Br)=Cc1ccccc1
InChIInChI=1S/C15H17BrN2O3S/c16-14(8-12-4-2-1-3-5-12)10-17-18-15(19)9-13-6-7-22(20,21)11-13/h1-5,8,10,13H,6-7,9,11H2,(H,18,19)
InChIKeyGDAHHENAKRCWLY-UHFFFAOYSA-N
MW385.28 g/mol
LogP2.35
Rot. Bonds5

About N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide

N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 84858367) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID84858367
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC NameN-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CC1CCS(=O)(=O)C1)NN=CC(Br)=Cc1ccccc1
InChIInChI=1S/C15H17BrN2O3S/c16-14(8-12-4-2-1-3-5-12)10-17-18-15(19)9-13-6-7-22(20,21)11-13/h1-5,8,10,13H,6-7,9,11H2,(H,18,19)
InChIKeyGDAHHENAKRCWLY-UHFFFAOYSA-N
XLogP2.35
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 8866343
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 8865429
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 8866837
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 8865960
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8865692
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868499
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 8866124
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 8866772
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]acetamide
CID 8867086
(E)-N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-phenylprop-2-enehydrazide
CID 8938629
N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8865973
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]acetamide
CID 135776758

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide (CID 84858367) is N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide is O=C(CC1CCS(=O)(=O)C1)NN=CC(Br)=Cc1ccccc1.
What is the InChIKey of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is GDAHHENAKRCWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c16-14(8-12-4-2-1-3-5-12)10-17-18-15(19)9-13-6-7-22(20,21)11-13/h1-5,8,10,13H,6-7,9,11H2,(H,18,19).
What are the key properties of N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide?
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 385.28 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 84858367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).