2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide

C18H14BrN3O4S — CID 16634356

IUPAC2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide
SMILESNC1=NC(=O)/C(=C/c2cc(Br)ccc2OCC(=O)Nc2ccc(O)cc2)S1
InChIInChI=1S/C18H14BrN3O4S/c19-11-1-6-14(10(7-11)8-15-17(25)22-18(20)27-15)26-9-16(24)21-12-2-4-13(23)5-3-12/h1-8,23H,9H2,(H,21,24)(H2,20,22,25)/b15-8-
InChIKeyDAFQTFWCNJIJOH-NVNXTCNLSA-N
MW448.30 g/mol
LogP3.10
Rot. Bonds5

About 2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide

2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide (PubChem CID 16634356) has the molecular formula C18H14BrN3O4S and a molecular weight of 448.30 g/mol. Its IUPAC name is 2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide
PubChem CID16634356
Molecular FormulaC18H14BrN3O4S
Molecular Weight448.30 g/mol
Exact Mass446.99
IUPAC Name2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide
SMILESNC1=NC(=O)/C(=C/c2cc(Br)ccc2OCC(=O)Nc2ccc(O)cc2)S1
InChIInChI=1S/C18H14BrN3O4S/c19-11-1-6-14(10(7-11)8-15-17(25)22-18(20)27-15)26-9-16(24)21-12-2-4-13(23)5-3-12/h1-8,23H,9H2,(H,21,24)(H2,20,22,25)/b15-8-
InChIKeyDAFQTFWCNJIJOH-NVNXTCNLSA-N
XLogP3.10
TPSA114.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 16634030
(5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2278074
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16634128
2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896117
2-[(5Z)-5-[[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
CID 16628929
2-[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16634302
2-(2-amino-4-bromophenoxy)-N-(4-bromophenyl)acetamide
CID 65430170
3-[(5Z)-5-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 16628799
4-[[2-(4-bromo-2-formylphenoxy)acetyl]amino]benzamide
CID 7820218
2-[4-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 168599332
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-nitrophenyl)acetamide
CID 18808555
2-[4-bromo-2-[(E)-hydroxyiminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19619528

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide (CID 16634356) is 2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide is NC1=NC(=O)/C(=C/c2cc(Br)ccc2OCC(=O)Nc2ccc(O)cc2)S1.
What is the InChIKey of 2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is DAFQTFWCNJIJOH-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H14BrN3O4S/c19-11-1-6-14(10(7-11)8-15-17(25)22-18(20)27-15)26-9-16(24)21-12-2-4-13(23)5-3-12/h1-8,23H,9H2,(H,21,24)(H2,20,22,25)/b15-8-.
What are the key properties of 2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide?
2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 448.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 16634356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).