ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C14H14BrNO3S — CID 2695305

IUPACethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/SCC(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3S/c1-2-19-14(18)7-13-16(12(17)9-20-13)8-10-3-5-11(15)6-4-10/h3-7H,2,8-9H2,1H3/b13-7+
InChIKeyVSXNNVSEBWLKCT-NTUHNPAUSA-N
MW356.24 g/mol
LogP2.93
Rot. Bonds4

About ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2695305) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2695305
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Nameethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=C1/SCC(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3S/c1-2-19-14(18)7-13-16(12(17)9-20-13)8-10-3-5-11(15)6-4-10/h3-7H,2,8-9H2,1H3/b13-7+
InChIKeyVSXNNVSEBWLKCT-NTUHNPAUSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2695305) is ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=C1/SCC(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is VSXNNVSEBWLKCT-NTUHNPAUSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-2-19-14(18)7-13-16(12(17)9-20-13)8-10-3-5-11(15)6-4-10/h3-7H,2,8-9H2,1H3/b13-7+.
What are the key properties of ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 356.24 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[3-[(4-bromophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2695305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).