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

C15H14Br2N2O3S — CID 6001454

IUPACN-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCCCOc1c(Br)cc(Br)cc1/C=C1\SC(NC(C)=O)=NC1=O
InChIInChI=1S/C15H14Br2N2O3S/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/h5-7H,3-4H2,1-2H3,(H,18,19,20,21)/b12-6-
InChIKeySJXFXXIEEPOSPP-SDQBBNPISA-N
MW462.16 g/mol
LogP4.11
Rot. Bonds4

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

N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 6001454) has the molecular formula C15H14Br2N2O3S and a molecular weight of 462.16 g/mol. Its IUPAC name is N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID6001454
Molecular FormulaC15H14Br2N2O3S
Molecular Weight462.16 g/mol
Exact Mass459.91
IUPAC NameN-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCCCOc1c(Br)cc(Br)cc1/C=C1\SC(NC(C)=O)=NC1=O
InChIInChI=1S/C15H14Br2N2O3S/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/h5-7H,3-4H2,1-2H3,(H,18,19,20,21)/b12-6-
InChIKeySJXFXXIEEPOSPP-SDQBBNPISA-N
XLogP4.11
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.16
LogP ≤ 54.11
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-2-prop-2-enoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6179543
N-[(5E)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126091632
[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromo-6-iodophenyl] acetate
CID 1208967
N-[(5E)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 6380740
[2-[(E)-(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-chlorophenyl] acetate
CID 5453103
N-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126033569
N-[(5Z)-5-[(3-chloro-4-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126032266
[2-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-6-bromo-4-nitrophenyl] acetate
CID 4680793
N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126097983
N-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 1227524
[4-[(2-acetamido-4-oxo-1,3-thiazol-5-ylidene)methyl]-5-bromo-2-methoxyphenyl] acetate
CID 1217417
3,5-dibromo-2-propoxybenzaldehyde
CID 2167921

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 6001454) is N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CCCOc1c(Br)cc(Br)cc1/C=C1\SC(NC(C)=O)=NC1=O.
What is the InChIKey of N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is SJXFXXIEEPOSPP-SDQBBNPISA-N. The full InChI is InChI=1S/C15H14Br2N2O3S/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/h5-7H,3-4H2,1-2H3,(H,18,19,20,21)/b12-6-.
What are the key properties of N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 462.16 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(3,5-dibromo-2-propoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 6001454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).