2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

C18H15BrN2O3S — CID 2895130

IUPAC2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2cccc(OCCOc3ccc(Br)cc3)c2)S1
InChIInChI=1S/C18H15BrN2O3S/c19-13-4-6-14(7-5-13)23-8-9-24-15-3-1-2-12(10-15)11-16-17(22)21-18(20)25-16/h1-7,10-11H,8-9H2,(H2,20,21,22)
InChIKeyYNVHTCLRRAUSLQ-UHFFFAOYSA-N
MW419.30 g/mol
LogP3.84
Rot. Bonds6

About 2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one

2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2895130) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is 2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID2895130
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC Name2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)C(=Cc2cccc(OCCOc3ccc(Br)cc3)c2)S1
InChIInChI=1S/C18H15BrN2O3S/c19-13-4-6-14(7-5-13)23-8-9-24-15-3-1-2-12(10-15)11-16-17(22)21-18(20)25-16/h1-7,10-11H,8-9H2,(H2,20,21,22)
InChIKeyYNVHTCLRRAUSLQ-UHFFFAOYSA-N
XLogP3.84
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896049
(5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2182073
2-amino-5-[[2-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895479
(5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 30851665
(5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 7303722
2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895832
2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896117
2-amino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205808
2-amino-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2889992
(5E)-2-amino-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277846
(5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2278074
(5Z)-2-amino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 1252746

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2895130) is 2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)C(=Cc2cccc(OCCOc3ccc(Br)cc3)c2)S1.
What is the InChIKey of 2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is YNVHTCLRRAUSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c19-13-4-6-14(7-5-13)23-8-9-24-15-3-1-2-12(10-15)11-16-17(22)21-18(20)25-16/h1-7,10-11H,8-9H2,(H2,20,21,22).
What are the key properties of 2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 419.30 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2895130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).