N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C15H12Br2N2O3S — CID 6179543

IUPACN-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESC=CCOc1c(Br)cc(Br)cc1/C=C1/SC(NC(C)=O)=NC1=O
InChIInChI=1S/C15H12Br2N2O3S/c1-3-4-22-13-9(5-10(16)7-11(13)17)6-12-14(21)19-15(23-12)18-8(2)20/h3,5-7H,1,4H2,2H3,(H,18,19,20,21)/b12-6+
InChIKeyVPPHCMCZQGTONJ-WUXMJOGZSA-N
MW460.15 g/mol
LogP3.88
Rot. Bonds4

About N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 6179543) has the molecular formula C15H12Br2N2O3S and a molecular weight of 460.15 g/mol. Its IUPAC name is N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID6179543
Molecular FormulaC15H12Br2N2O3S
Molecular Weight460.15 g/mol
Exact Mass457.89
IUPAC NameN-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESC=CCOc1c(Br)cc(Br)cc1/C=C1/SC(NC(C)=O)=NC1=O
InChIInChI=1S/C15H12Br2N2O3S/c1-3-4-22-13-9(5-10(16)7-11(13)17)6-12-14(21)19-15(23-12)18-8(2)20/h3,5-7H,1,4H2,2H3,(H,18,19,20,21)/b12-6+
InChIKeyVPPHCMCZQGTONJ-WUXMJOGZSA-N
XLogP3.88
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.15
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 6179543) is N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is C=CCOc1c(Br)cc(Br)cc1/C=C1/SC(NC(C)=O)=NC1=O.
What is the InChIKey of N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is VPPHCMCZQGTONJ-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H12Br2N2O3S/c1-3-4-22-13-9(5-10(16)7-11(13)17)6-12-14(21)19-15(23-12)18-8(2)20/h3,5-7H,1,4H2,2H3,(H,18,19,20,21)/b12-6+.
What are the key properties of N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 460.15 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 6179543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).