(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C13H14BrNO3S — CID 42890222

IUPAC(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14BrNO3S/c14-11-4-1-10(2-5-11)3-6-13(16)15-12-7-8-19(17,18)9-12/h1-6,12H,7-9H2,(H,15,16)/b6-3+
InChIKeyJBQQICXCAXLJJN-ZZXKWVIFSA-N
MW344.23 g/mol
LogP1.77
Rot. Bonds3

About (E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 42890222) has the molecular formula C13H14BrNO3S and a molecular weight of 344.23 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID42890222
Molecular FormulaC13H14BrNO3S
Molecular Weight344.23 g/mol
Exact Mass342.99
IUPAC Name(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H14BrNO3S/c14-11-4-1-10(2-5-11)3-6-13(16)15-12-7-8-19(17,18)9-12/h1-6,12H,7-9H2,(H,15,16)/b6-3+
InChIKeyJBQQICXCAXLJJN-ZZXKWVIFSA-N
XLogP1.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 47120345
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 3108456
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
(E)-3-(4-bromophenyl)-N-cyclopropylprop-2-enamide
CID 903325
(E)-N-(1,1-dioxothiolan-3-yl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 17466276
3-(4-bromophenyl)-N-(3-hydroxycyclobutyl)prop-2-enamide
CID 77109962
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
(E)-N-[(1,1-dioxothiolan-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 18823216
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5334713
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942
(E)-3-(4-bromophenyl)-N-(3,3-dimethylcyclopentyl)prop-2-enamide
CID 114550381

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 42890222) is (E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)NC1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is JBQQICXCAXLJJN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H14BrNO3S/c14-11-4-1-10(2-5-11)3-6-13(16)15-12-7-8-19(17,18)9-12/h1-6,12H,7-9H2,(H,15,16)/b6-3+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 344.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 42890222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).