N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

C20H17BrN2O3S — CID 3999332

IUPACN-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(=O)C(=Cc2cc(Br)ccc2OCc2ccc(C)cc2)S1
InChIInChI=1S/C20H17BrN2O3S/c1-12-3-5-14(6-4-12)11-26-17-8-7-16(21)9-15(17)10-18-19(25)23-20(27-18)22-13(2)24/h3-10H,11H2,1-2H3,(H,22,23,24,25)
InChIKeySSHYLKKCVYEJFF-UHFFFAOYSA-N
MW445.34 g/mol
LogP4.44
Rot. Bonds4

About N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide

N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (PubChem CID 3999332) has the molecular formula C20H17BrN2O3S and a molecular weight of 445.34 g/mol. Its IUPAC name is N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
PubChem CID3999332
Molecular FormulaC20H17BrN2O3S
Molecular Weight445.34 g/mol
Exact Mass444.01
IUPAC NameN-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(=O)C(=Cc2cc(Br)ccc2OCc2ccc(C)cc2)S1
InChIInChI=1S/C20H17BrN2O3S/c1-12-3-5-14(6-4-12)11-26-17-8-7-16(21)9-15(17)10-18-19(25)23-20(27-18)22-13(2)24/h3-10H,11H2,1-2H3,(H,22,23,24,25)
InChIKeySSHYLKKCVYEJFF-UHFFFAOYSA-N
XLogP4.44
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide (CID 3999332) is N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is CC(=O)NC1=NC(=O)C(=Cc2cc(Br)ccc2OCc2ccc(C)cc2)S1.
What is the InChIKey of N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
The InChIKey is SSHYLKKCVYEJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3S/c1-12-3-5-14(6-4-12)11-26-17-8-7-16(21)9-15(17)10-18-19(25)23-20(27-18)22-13(2)24/h3-10H,11H2,1-2H3,(H,22,23,24,25).
What are the key properties of N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide?
N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide has a molecular weight of 445.34 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 3999332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).