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

C13H10Br2N2O3S — CID 6380740

IUPACN-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCOc1c(Br)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1Br
InChIInChI=1S/C13H10Br2N2O3S/c1-6(18)16-13-17-12(19)10(21-13)5-7-3-8(14)11(20-2)9(15)4-7/h3-5H,1-2H3,(H,16,17,18,19)/b10-5+
InChIKeyFQDZCLKZQZLGPM-BJMVGYQFSA-N
MW434.11 g/mol
LogP3.33
Rot. Bonds2

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

N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 6380740) has the molecular formula C13H10Br2N2O3S and a molecular weight of 434.11 g/mol. Its IUPAC name is N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID6380740
Molecular FormulaC13H10Br2N2O3S
Molecular Weight434.11 g/mol
Exact Mass431.88
IUPAC NameN-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCOc1c(Br)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1Br
InChIInChI=1S/C13H10Br2N2O3S/c1-6(18)16-13-17-12(19)10(21-13)5-7-3-8(14)11(20-2)9(15)4-7/h3-5H,1-2H3,(H,16,17,18,19)/b10-5+
InChIKeyFQDZCLKZQZLGPM-BJMVGYQFSA-N
XLogP3.33
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.11
LogP ≤ 53.33
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126097983
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2255687
N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 46496882
N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6001454
[2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate
CID 5453103
[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate
CID 1217417
methyl 4-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 2255196
N-[(5Z)-5-benzylidene-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2223650
N-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)acetamide
CID 696268
N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126091632
N-[(5E)-5-[(3,5-dibromo-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6179543
[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate
CID 1208967

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 6380740) is N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is COc1c(Br)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1Br.
What is the InChIKey of N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is FQDZCLKZQZLGPM-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H10Br2N2O3S/c1-6(18)16-13-17-12(19)10(21-13)5-7-3-8(14)11(20-2)9(15)4-7/h3-5H,1-2H3,(H,16,17,18,19)/b10-5+.
What are the key properties of N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 434.11 g/mol, XLogP of 3.33, 2 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-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 6380740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).