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

C19H13F3N2O5S — CID 25008683

IUPAC4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(N)=O)cc1C(F)(F)F
InChIInChI=1S/C19H13F3N2O5S/c1-28-14-6-9(7-15-17(26)24-18(27)30-15)2-4-13(14)29-12-5-3-10(16(23)25)8-11(12)19(20,21)22/h2-8H,1H3,(H2,23,25)(H,24,26,27)/b15-7-
InChIKeyZWHWKTWXRBTXBM-CHHVJCJISA-N
MW438.38 g/mol
LogP3.93
Rot. Bonds5

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

4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide (PubChem CID 25008683) has the molecular formula C19H13F3N2O5S and a molecular weight of 438.38 g/mol. Its IUPAC name is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide
PubChem CID25008683
Molecular FormulaC19H13F3N2O5S
Molecular Weight438.38 g/mol
Exact Mass438.05
IUPAC Name4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(N)=O)cc1C(F)(F)F
InChIInChI=1S/C19H13F3N2O5S/c1-28-14-6-9(7-15-17(26)24-18(27)30-15)2-4-13(14)29-12-5-3-10(16(23)25)8-11(12)19(20,21)22/h2-8H,1H3,(H2,23,25)(H,24,26,27)/b15-7-
InChIKeyZWHWKTWXRBTXBM-CHHVJCJISA-N
XLogP3.93
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide (CID 25008683) is 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide is COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C(N)=O)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide?
The InChIKey is ZWHWKTWXRBTXBM-CHHVJCJISA-N. The full InChI is InChI=1S/C19H13F3N2O5S/c1-28-14-6-9(7-15-17(26)24-18(27)30-15)2-4-13(14)29-12-5-3-10(16(23)25)8-11(12)19(20,21)22/h2-8H,1H3,(H2,23,25)(H,24,26,27)/b15-7-.
What are the key properties of 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide?
4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide has a molecular weight of 438.38 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25008683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).