2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide

C21H18ClF3N2O3S — CID 87378229

IUPAC2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESC[C@H](NC(=O)Cc1cccc(Cl)c1)C(c1ccc(C(F)(F)F)cc1)C1SC(=O)NC1=O
InChIInChI=1S/C21H18ClF3N2O3S/c1-11(26-16(28)10-12-3-2-4-15(22)9-12)17(18-19(29)27-20(30)31-18)13-5-7-14(8-6-13)21(23,24)25/h2-9,11,17-18H,10H2,1H3,(H,26,28)(H,27,29,30)/t11-,17?,18?/m0/s1
InChIKeyACIWELPNJCTGEA-NVWNAPEYSA-N
MW470.90 g/mol
LogP4.54
Rot. Bonds6

About 2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide

2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide (PubChem CID 87378229) has the molecular formula C21H18ClF3N2O3S and a molecular weight of 470.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide
PubChem CID87378229
Molecular FormulaC21H18ClF3N2O3S
Molecular Weight470.90 g/mol
Exact Mass470.07
IUPAC Name2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide
SMILESC[C@H](NC(=O)Cc1cccc(Cl)c1)C(c1ccc(C(F)(F)F)cc1)C1SC(=O)NC1=O
InChIInChI=1S/C21H18ClF3N2O3S/c1-11(26-16(28)10-12-3-2-4-15(22)9-12)17(18-19(29)27-20(30)31-18)13-5-7-14(8-6-13)21(23,24)25/h2-9,11,17-18H,10H2,1H3,(H,26,28)(H,27,29,30)/t11-,17?,18?/m0/s1
InChIKeyACIWELPNJCTGEA-NVWNAPEYSA-N
XLogP4.54
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.90
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide (CID 87378229) is 2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide is C[C@H](NC(=O)Cc1cccc(Cl)c1)C(c1ccc(C(F)(F)F)cc1)C1SC(=O)NC1=O.
What is the InChIKey of 2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
The InChIKey is ACIWELPNJCTGEA-NVWNAPEYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O3S/c1-11(26-16(28)10-12-3-2-4-15(22)9-12)17(18-19(29)27-20(30)31-18)13-5-7-14(8-6-13)21(23,24)25/h2-9,11,17-18H,10H2,1H3,(H,26,28)(H,27,29,30)/t11-,17?,18?/m0/s1.
What are the key properties of 2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide?
2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 470.90 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[(2S)-1-(2,4-dioxo-1,3-thiazolidin-5-yl)-1-[4-(trifluoromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 87378229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).