(5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one

C18H15BrN2O2S — CID 16634030

IUPAC(5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(COc2ccc(Br)cc2/C=C2\SC(N)=NC2=O)cc1
InChIInChI=1S/C18H15BrN2O2S/c1-11-2-4-12(5-3-11)10-23-15-7-6-14(19)8-13(15)9-16-17(22)21-18(20)24-16/h2-9H,10H2,1H3,(H2,20,21,22)/b16-9-
InChIKeyXFTDLUJUPKTOJS-SXGWCWSVSA-N
MW403.30 g/mol
LogP4.27
Rot. Bonds4

About (5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 16634030) has the molecular formula C18H15BrN2O2S and a molecular weight of 403.30 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID16634030
Molecular FormulaC18H15BrN2O2S
Molecular Weight403.30 g/mol
Exact Mass402.00
IUPAC Name(5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccc(COc2ccc(Br)cc2/C=C2\SC(N)=NC2=O)cc1
InChIInChI=1S/C18H15BrN2O2S/c1-11-2-4-12(5-3-11)10-23-15-7-6-14(19)8-13(15)9-16-17(22)21-18(20)24-16/h2-9H,10H2,1H3,(H2,20,21,22)/b16-9-
InChIKeyXFTDLUJUPKTOJS-SXGWCWSVSA-N
XLogP4.27
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 54.27
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

2-amino-5-[[5-bromo-2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896117
(5E)-2-amino-5-[[5-bromo-2-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2278074
methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075764
2-[2-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-4-bromophenoxy]-N-(4-hydroxyphenyl)acetamide
CID 16634356
2-amino-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2889992
(5Z)-2-amino-5-[[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]methylidene]-1,3-thiazol-4-one
CID 16634027
(5E)-2-amino-5-[[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277643
(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137050811
(5E)-5-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-[(2S)-butan-2-yl]-1,3-thiazolidine-2,4-dione
CID 126015895
3-[5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 5046213
(5Z)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352527
(5E)-2-amino-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18529043

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 16634030) is (5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is Cc1ccc(COc2ccc(Br)cc2/C=C2\SC(N)=NC2=O)cc1.
What is the InChIKey of (5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is XFTDLUJUPKTOJS-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H15BrN2O2S/c1-11-2-4-12(5-3-11)10-23-15-7-6-14(19)8-13(15)9-16-17(22)21-18(20)24-16/h2-9H,10H2,1H3,(H2,20,21,22)/b16-9-.
What are the key properties of (5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 403.30 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 16634030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).