(2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one

C24H16F3NO5S — CID 126329003

IUPAC(2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESCCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H16F3NO5S/c1-2-32-20-11-14(12-22-23(29)16-5-3-4-6-21(16)34-22)7-9-19(20)33-18-10-8-15(24(25,26)27)13-17(18)28(30)31/h3-13H,2H2,1H3/b22-12-
InChIKeyLTUHYMJTDCMPQS-UUYOSTAYSA-N
MW487.46 g/mol
LogP7.13
Rot. Bonds6

About (2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one

(2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one (PubChem CID 126329003) has the molecular formula C24H16F3NO5S and a molecular weight of 487.46 g/mol. Its IUPAC name is (2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one
PubChem CID126329003
Molecular FormulaC24H16F3NO5S
Molecular Weight487.46 g/mol
Exact Mass487.07
IUPAC Name(2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one
SMILESCCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C24H16F3NO5S/c1-2-32-20-11-14(12-22-23(29)16-5-3-4-6-21(16)34-22)7-9-19(20)33-18-10-8-15(24(25,26)27)13-17(18)28(30)31/h3-13H,2H2,1H3/b22-12-
InChIKeyLTUHYMJTDCMPQS-UUYOSTAYSA-N
XLogP7.13
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.46
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_F(15)', '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

(5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124664396
(5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126355500
(5Z)-5-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 126355485
2-[(5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126272743
2-[2-ethoxy-4-[(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 73462839
2-amino-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2859082
3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzoic acid
CID 8707348
N-(2,4-difluorophenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126262441
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126260636
ethyl 2-[5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 73059003
2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 75575234
N-(1,3-benzodioxol-5-yl)-2-[(5E)-5-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126158178

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one (CID 126329003) is (2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one is CCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one?
The InChIKey is LTUHYMJTDCMPQS-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H16F3NO5S/c1-2-32-20-11-14(12-22-23(29)16-5-3-4-6-21(16)34-22)7-9-19(20)33-18-10-8-15(24(25,26)27)13-17(18)28(30)31/h3-13H,2H2,1H3/b22-12-.
What are the key properties of (2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one has a molecular weight of 487.46 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 126329003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).