[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate

C19H18BrNO4S — CID 18197037

IUPAC[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate
SMILESC=CCSc1ccccc1NC(=O)COC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C19H18BrNO4S/c1-3-10-26-17-7-5-4-6-16(17)21-18(22)12-25-19(23)14-11-13(24-2)8-9-15(14)20/h3-9,11H,1,10,12H2,2H3,(H,21,22)
InChIKeyCMHMFTANIXMXGM-UHFFFAOYSA-N
MW436.33 g/mol
LogP4.53
Rot. Bonds8

About [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate

[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate (PubChem CID 18197037) has the molecular formula C19H18BrNO4S and a molecular weight of 436.33 g/mol. Its IUPAC name is [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate
PubChem CID18197037
Molecular FormulaC19H18BrNO4S
Molecular Weight436.33 g/mol
Exact Mass435.01
IUPAC Name[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate
SMILESC=CCSc1ccccc1NC(=O)COC(=O)c1cc(OC)ccc1Br
InChIInChI=1S/C19H18BrNO4S/c1-3-10-26-17-7-5-4-6-16(17)21-18(22)12-25-19(23)14-11-13(24-2)8-9-15(14)20/h3-9,11H,1,10,12H2,2H3,(H,21,22)
InChIKeyCMHMFTANIXMXGM-UHFFFAOYSA-N
XLogP4.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023
[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530706
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530967
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524241
[2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 42236291
[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 4-(acetamidomethyl)benzoate
CID 18197236
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
2-amino-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 14995592
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 46607077

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate (CID 18197037) is [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate is C=CCSc1ccccc1NC(=O)COC(=O)c1cc(OC)ccc1Br.
What is the InChIKey of [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is CMHMFTANIXMXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4S/c1-3-10-26-17-7-5-4-6-16(17)21-18(22)12-25-19(23)14-11-13(24-2)8-9-15(14)20/h3-9,11H,1,10,12H2,2H3,(H,21,22).
What are the key properties of [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate?
[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 436.33 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 18197037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).