N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide

C11H9ClF3N3OS — CID 14127915

IUPACN-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide
SMILESO=C(/N=C1\SCCN1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C11H9ClF3N3OS/c12-8-2-1-7(5-16-8)6-18-3-4-20-10(18)17-9(19)11(13,14)15/h1-2,5H,3-4,6H2/b17-10-
InChIKeyDVBBNIYQXQOIFX-YVLHZVERSA-N
MW323.73 g/mol
LogP2.73
Rot. Bonds2

About N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide

N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide (PubChem CID 14127915) has the molecular formula C11H9ClF3N3OS and a molecular weight of 323.73 g/mol. Its IUPAC name is N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide
PubChem CID14127915
Molecular FormulaC11H9ClF3N3OS
Molecular Weight323.73 g/mol
Exact Mass323.01
IUPAC NameN-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide
SMILESO=C(/N=C1\SCCN1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C11H9ClF3N3OS/c12-8-2-1-7(5-16-8)6-18-3-4-20-10(18)17-9(19)11(13,14)15/h1-2,5H,3-4,6H2/b17-10-
InChIKeyDVBBNIYQXQOIFX-YVLHZVERSA-N
XLogP2.73
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide (CID 14127915) is N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide is O=C(/N=C1\SCCN1Cc1ccc(Cl)nc1)C(F)(F)F.
What is the InChIKey of N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide?
The InChIKey is DVBBNIYQXQOIFX-YVLHZVERSA-N. The full InChI is InChI=1S/C11H9ClF3N3OS/c12-8-2-1-7(5-16-8)6-18-3-4-20-10(18)17-9(19)11(13,14)15/h1-2,5H,3-4,6H2/b17-10-.
What are the key properties of N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide?
N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide has a molecular weight of 323.73 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 14127915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).