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

C19H17BrN2O3S — CID 2896117

IUPAC2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCc1cccc(OCCOc2ccc(Br)cc2C=C2SC(N)=NC2=O)c1
InChIInChI=1S/C19H17BrN2O3S/c1-12-3-2-4-15(9-12)24-7-8-25-16-6-5-14(20)10-13(16)11-17-18(23)22-19(21)26-17/h2-6,9-11H,7-8H2,1H3,(H2,21,22,23)
InChIKeyKHQOBAWURBGZGE-UHFFFAOYSA-N
MW433.33 g/mol
LogP4.14
Rot. Bonds6

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

2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2896117) has the molecular formula C19H17BrN2O3S and a molecular weight of 433.33 g/mol. Its IUPAC name is 2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID2896117
Molecular FormulaC19H17BrN2O3S
Molecular Weight433.33 g/mol
Exact Mass432.01
IUPAC Name2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCc1cccc(OCCOc2ccc(Br)cc2C=C2SC(N)=NC2=O)c1
InChIInChI=1S/C19H17BrN2O3S/c1-12-3-2-4-15(9-12)24-7-8-25-16-6-5-14(20)10-13(16)11-17-18(23)22-19(21)26-17/h2-6,9-11H,7-8H2,1H3,(H2,21,22,23)
InChIKeyKHQOBAWURBGZGE-UHFFFAOYSA-N
XLogP4.14
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 54.14
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-[[5-bromo-2-[2-(3-methylphenoxy)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

(5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2278074
2-amino-5-[[2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895685
(5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 16634030
(5Z)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277546
2-amino-5-[[2-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895479
(5E)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277545
2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895130
(5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277643
3-[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20991576
2-amino-5-[[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895390
(5Z)-2-amino-5-[[2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277693
2-amino-5-[[5-chloro-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896218

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2896117) is 2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is Cc1cccc(OCCOc2ccc(Br)cc2C=C2SC(N)=NC2=O)c1.
What is the InChIKey of 2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is KHQOBAWURBGZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O3S/c1-12-3-2-4-15(9-12)24-7-8-25-16-6-5-14(20)10-13(16)11-17-18(23)22-19(21)26-17/h2-6,9-11H,7-8H2,1H3,(H2,21,22,23).
What are the key properties of 2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 433.33 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2896117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).