2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide

C13H11ClF3N3O3S2 — CID 2504987

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)NCCN1C(=O)CSC1=O
InChIInChI=1S/C13H11ClF3N3O3S2/c14-8-3-7(13(15,16)17)4-19-11(8)24-5-9(21)18-1-2-20-10(22)6-25-12(20)23/h3-4H,1-2,5-6H2,(H,18,21)
InChIKeyVHCFXVGGEMNZGZ-UHFFFAOYSA-N
MW413.83 g/mol
LogP2.66
Rot. Bonds6

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (PubChem CID 2504987) has the molecular formula C13H11ClF3N3O3S2 and a molecular weight of 413.83 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
PubChem CID2504987
Molecular FormulaC13H11ClF3N3O3S2
Molecular Weight413.83 g/mol
Exact Mass412.99
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
SMILESO=C(CSc1ncc(C(F)(F)F)cc1Cl)NCCN1C(=O)CSC1=O
InChIInChI=1S/C13H11ClF3N3O3S2/c14-8-3-7(13(15,16)17)4-19-11(8)24-5-9(21)18-1-2-20-10(22)6-25-12(20)23/h3-4H,1-2,5-6H2,(H,18,21)
InChIKeyVHCFXVGGEMNZGZ-UHFFFAOYSA-N
XLogP2.66
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide (CID 2504987) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is O=C(CSc1ncc(C(F)(F)F)cc1Cl)NCCN1C(=O)CSC1=O.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
The InChIKey is VHCFXVGGEMNZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O3S2/c14-8-3-7(13(15,16)17)4-19-11(8)24-5-9(21)18-1-2-20-10(22)6-25-12(20)23/h3-4H,1-2,5-6H2,(H,18,21).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide has a molecular weight of 413.83 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide is sourced from PubChem (CID 2504987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).