2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one

C18H12F3N3O5S — CID 2859082

IUPAC2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N)=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H12F3N3O5S/c1-28-14-6-9(7-15-16(25)23-17(22)30-15)2-4-13(14)29-12-5-3-10(18(19,20)21)8-11(12)24(26)27/h2-8H,1H3,(H2,22,23,25)
InChIKeyDKUJZALKSVSROU-UHFFFAOYSA-N
MW439.37 g/mol
LogP4.34
Rot. Bonds5

About 2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one

2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2859082) has the molecular formula C18H12F3N3O5S and a molecular weight of 439.37 g/mol. Its IUPAC name is 2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID2859082
Molecular FormulaC18H12F3N3O5S
Molecular Weight439.37 g/mol
Exact Mass439.04
IUPAC Name2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N)=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H12F3N3O5S/c1-28-14-6-9(7-15-16(25)23-17(22)30-15)2-4-13(14)29-12-5-3-10(18(19,20)21)8-11(12)24(26)27/h2-8H,1H3,(H2,22,23,25)
InChIKeyDKUJZALKSVSROU-UHFFFAOYSA-N
XLogP4.34
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 73059003
(5E)-3-(4-bromophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126344798
(5Z)-2-amino-5-[[3-methoxy-4-(4-methoxyphenoxy)phenyl]methylidene]-1,3-thiazol-4-one
CID 58591638
(5Z)-3-(2,4-dichlorophenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338582
(2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one
CID 126329003
2-[(5E)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126376922
4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 69467038
(5E)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664041
(5E)-2-amino-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
CID 18526834
2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 4589987
(5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2262638
(5E)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126094449

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2859082) is 2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one is COc1cc(C=C2SC(N)=NC2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is DKUJZALKSVSROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O5S/c1-28-14-6-9(7-15-16(25)23-17(22)30-15)2-4-13(14)29-12-5-3-10(18(19,20)21)8-11(12)24(26)27/h2-8H,1H3,(H2,22,23,25).
What are the key properties of 2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 439.37 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2859082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).