2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one

C18H14BrFN2O3S — CID 2895377

IUPAC2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N)=NC2=O)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C18H14BrFN2O3S/c1-24-14-7-10(8-15-17(23)22-18(21)26-15)6-12(19)16(14)25-9-11-4-2-3-5-13(11)20/h2-8H,9H2,1H3,(H2,21,22,23)
InChIKeyRMIDNFXZHUWLOG-UHFFFAOYSA-N
MW437.29 g/mol
LogP4.10
Rot. Bonds5

About 2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one

2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2895377) has the molecular formula C18H14BrFN2O3S and a molecular weight of 437.29 g/mol. Its IUPAC name is 2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
PubChem CID2895377
Molecular FormulaC18H14BrFN2O3S
Molecular Weight437.29 g/mol
Exact Mass435.99
IUPAC Name2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N)=NC2=O)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C18H14BrFN2O3S/c1-24-14-7-10(8-15-17(23)22-18(21)26-15)6-12(19)16(14)25-9-11-4-2-3-5-13(11)20/h2-8H,9H2,1H3,(H2,21,22,23)
InChIKeyRMIDNFXZHUWLOG-UHFFFAOYSA-N
XLogP4.10
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.10
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-amino-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 7376388
(5E)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126029398
2-amino-5-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2901471
(5Z)-2-amino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 96867367
N-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 126097983
(5Z)-2-amino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 1252746
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate
CID 1322737
(5E)-2-amino-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 50870868
N-[(5Z)-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124589
(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205755
6-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 3472540
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2885560

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one (CID 2895377) is 2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one is COc1cc(C=C2SC(N)=NC2=O)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is RMIDNFXZHUWLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O3S/c1-24-14-7-10(8-15-17(23)22-18(21)26-15)6-12(19)16(14)25-9-11-4-2-3-5-13(11)20/h2-8H,9H2,1H3,(H2,21,22,23).
What are the key properties of 2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 437.29 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2895377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).