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

C20H14F3NO6S — CID 25008509

IUPACmethyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(C(F)(F)F)c1
InChIInChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-5-14(15)30-13-6-4-11(18(26)29-2)9-12(13)20(21,22)23/h3-9H,1-2H3,(H,24,25,27)/b16-8-
InChIKeyCDGHAZKBGHJYNI-PXNMLYILSA-N
MW453.39 g/mol
LogP4.62
Rot. Bonds5

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

methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzoate (PubChem CID 25008509) has the molecular formula C20H14F3NO6S and a molecular weight of 453.39 g/mol. Its IUPAC name is methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzoate
PubChem CID25008509
Molecular FormulaC20H14F3NO6S
Molecular Weight453.39 g/mol
Exact Mass453.05
IUPAC Namemethyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(C(F)(F)F)c1
InChIInChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-5-14(15)30-13-6-4-11(18(26)29-2)9-12(13)20(21,22)23/h3-9H,1-2H3,(H,24,25,27)/b16-8-
InChIKeyCDGHAZKBGHJYNI-PXNMLYILSA-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-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzoate (CID 25008509) is methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzoate is COC(=O)c1ccc(Oc2ccc(/C=C3\SC(=O)NC3=O)cc2OC)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzoate?
The InChIKey is CDGHAZKBGHJYNI-PXNMLYILSA-N. The full InChI is InChI=1S/C20H14F3NO6S/c1-28-15-7-10(8-16-17(25)24-19(27)31-16)3-5-14(15)30-13-6-4-11(18(26)29-2)9-12(13)20(21,22)23/h3-9H,1-2H3,(H,24,25,27)/b16-8-.
What are the key properties of methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzoate?
methyl 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(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-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 25008509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).