4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

C20H17F3N2O4S — CID 87173364

IUPAC4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCOc1cc(C[C@@H]2SC(=O)NC2=O)ccc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O4S/c1-29-15-8-12(9-16-18(27)25-19(28)30-16)4-7-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)/t16-/m0/s1
InChIKeyRXRULMGJKSLDFM-INIZCTEOSA-N
MW438.43 g/mol
LogP3.54
Rot. Bonds6

About 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide

4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 87173364) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID87173364
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCOc1cc(C[C@@H]2SC(=O)NC2=O)ccc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O4S/c1-29-15-8-12(9-16-18(27)25-19(28)30-16)4-7-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)/t16-/m0/s1
InChIKeyRXRULMGJKSLDFM-INIZCTEOSA-N
XLogP3.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide (CID 87173364) is 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is COc1cc(C[C@@H]2SC(=O)NC2=O)ccc1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is RXRULMGJKSLDFM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-29-15-8-12(9-16-18(27)25-19(28)30-16)4-7-14(15)17(26)24-10-11-2-5-13(6-3-11)20(21,22)23/h2-8,16H,9-10H2,1H3,(H,24,26)(H,25,27,28)/t16-/m0/s1.
What are the key properties of 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide?
4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 438.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 87173364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).