3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide

C8H7BrN2O3S — CID 130774842

IUPAC3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide
SMILESO=C(C#CBr)NCCN1C(=O)CSC1=O
InChIInChI=1S/C8H7BrN2O3S/c9-2-1-6(12)10-3-4-11-7(13)5-15-8(11)14/h3-5H2,(H,10,12)
InChIKeyRORDXMTZKFWFTK-UHFFFAOYSA-N
MW291.13 g/mol
LogP0.15
Rot. Bonds3

About 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide

3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide (PubChem CID 130774842) has the molecular formula C8H7BrN2O3S and a molecular weight of 291.13 g/mol. Its IUPAC name is 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide
PubChem CID130774842
Molecular FormulaC8H7BrN2O3S
Molecular Weight291.13 g/mol
Exact Mass289.94
IUPAC Name3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide
SMILESO=C(C#CBr)NCCN1C(=O)CSC1=O
InChIInChI=1S/C8H7BrN2O3S/c9-2-1-6(12)10-3-4-11-7(13)5-15-8(11)14/h3-5H2,(H,10,12)
InChIKeyRORDXMTZKFWFTK-UHFFFAOYSA-N
XLogP0.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 63679671
2-cyano-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 22689011
3-chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]propanamide
CID 43470811
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-N'-prop-2-enyloxamide
CID 108526467
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-nitroacetamide
CID 108814531
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-morpholin-4-yl-2-oxoacetamide
CID 108509775
2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-ethylacetamide
CID 167261153
2-[2-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanyl-N-methylacetamide
CID 166506369
5-chloro-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]furan-2-carboxamide
CID 103622962
N-cyclobutyl-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylcarbamoylamino]propanamide
CID 167261004
1-(4-tert-butylphenyl)-3-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]urea
CID 108884898
2,5-dibromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]benzamide
CID 114370897

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide?
The IUPAC name of 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide (CID 130774842) is 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide is O=C(C#CBr)NCCN1C(=O)CSC1=O.
What is the InChIKey of 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide?
The InChIKey is RORDXMTZKFWFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O3S/c9-2-1-6(12)10-3-4-11-7(13)5-15-8(11)14/h3-5H2,(H,10,12).
What are the key properties of 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide?
3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide has a molecular weight of 291.13 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]prop-2-ynamide is sourced from PubChem (CID 130774842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).