methyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate

C20H14F3NO6S — CID 73072434

IUPACmethyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C=C3SC(=O)NC3=O)cc2OC)cc1C(F)(F)F
InChIInChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-6-14(15)30-11-4-5-12(18(26)29-2)13(9-11)20(21,22)23/h3-9H,1-2H3,(H,24,25,27)
InChIKeyCKVDHQAVOASGLY-UHFFFAOYSA-N
MW453.39 g/mol
LogP4.62
Rot. Bonds5

About methyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate

methyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate (PubChem CID 73072434) has the molecular formula C20H14F3NO6S and a molecular weight of 453.39 g/mol. Its IUPAC name is methyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate
PubChem CID73072434
Molecular FormulaC20H14F3NO6S
Molecular Weight453.39 g/mol
Exact Mass453.05
IUPAC Namemethyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(C=C3SC(=O)NC3=O)cc2OC)cc1C(F)(F)F
InChIInChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-6-14(15)30-11-4-5-12(18(26)29-2)13(9-11)20(21,22)23/h3-9H,1-2H3,(H,24,25,27)
InChIKeyCKVDHQAVOASGLY-UHFFFAOYSA-N
XLogP4.62
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate (CID 73072434) is methyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(Oc2ccc(C=C3SC(=O)NC3=O)cc2OC)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate?
The InChIKey is CKVDHQAVOASGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-6-14(15)30-11-4-5-12(18(26)29-2)13(9-11)20(21,22)23/h3-9H,1-2H3,(H,24,25,27).
What are the key properties of methyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate?
methyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate has a molecular weight of 453.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 73072434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).