N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide

C15H11ClF3N3O5S2 — CID 55666405

IUPACN-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide
SMILESO=C(CSC(F)(F)F)NCCN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C15H11ClF3N3O5S2/c16-9-2-1-8(5-10(9)22(26)27)6-11-13(24)21(14(25)29-11)4-3-20-12(23)7-28-15(17,18)19/h1-2,5-6H,3-4,7H2,(H,20,23)/b11-6-
InChIKeyJKCXIZPNZWBQMP-WDZFZDKYSA-N
MW469.85 g/mol
LogP3.65
Rot. Bonds7

About N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide

N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide (PubChem CID 55666405) has the molecular formula C15H11ClF3N3O5S2 and a molecular weight of 469.85 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide
PubChem CID55666405
Molecular FormulaC15H11ClF3N3O5S2
Molecular Weight469.85 g/mol
Exact Mass468.98
IUPAC NameN-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide
SMILESO=C(CSC(F)(F)F)NCCN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C15H11ClF3N3O5S2/c16-9-2-1-8(5-10(9)22(26)27)6-11-13(24)21(14(25)29-11)4-3-20-12(23)7-28-15(17,18)19/h1-2,5-6H,3-4,7H2,(H,20,23)/b11-6-
InChIKeyJKCXIZPNZWBQMP-WDZFZDKYSA-N
XLogP3.65
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide?
The IUPAC name of N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide (CID 55666405) is N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide.
What is the SMILES notation for N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide?
The canonical SMILES for N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide is O=C(CSC(F)(F)F)NCCN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide?
The InChIKey is JKCXIZPNZWBQMP-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O5S2/c16-9-2-1-8(5-10(9)22(26)27)6-11-13(24)21(14(25)29-11)4-3-20-12(23)7-28-15(17,18)19/h1-2,5-6H,3-4,7H2,(H,20,23)/b11-6-.
What are the key properties of N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide?
N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide has a molecular weight of 469.85 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5Z)-5-[(4-chloro-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(trifluoromethylsulfanyl)acetamide is sourced from PubChem (CID 55666405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).