S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate

C22H24FN3O2S2 — CID 87565287

IUPACS-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\c1csc(N)n1
InChIInChI=1S/C22H24FN3O2S2/c1-13(27)30-19-8-9-26(11-15(19)10-16-12-29-22(24)25-16)20(21(28)14-6-7-14)17-4-2-3-5-18(17)23/h2-5,10,12,14,19-20H,6-9,11H2,1H3,(H2,24,25)/b15-10+
InChIKeyFJWLLSXDAQCVKB-XNTDXEJSSA-N
MW445.59 g/mol
LogP4.32
Rot. Bonds6

About S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate

S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate (PubChem CID 87565287) has the molecular formula C22H24FN3O2S2 and a molecular weight of 445.59 g/mol. Its IUPAC name is S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate
PubChem CID87565287
Molecular FormulaC22H24FN3O2S2
Molecular Weight445.59 g/mol
Exact Mass445.13
IUPAC NameS-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate
SMILESCC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\c1csc(N)n1
InChIInChI=1S/C22H24FN3O2S2/c1-13(27)30-19-8-9-26(11-15(19)10-16-12-29-22(24)25-16)20(21(28)14-6-7-14)17-4-2-3-5-18(17)23/h2-5,10,12,14,19-20H,6-9,11H2,1H3,(H2,24,25)/b15-10+
InChIKeyFJWLLSXDAQCVKB-XNTDXEJSSA-N
XLogP4.32
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate (CID 87565287) is S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C\c1csc(N)n1.
What is the InChIKey of S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate?
The InChIKey is FJWLLSXDAQCVKB-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H24FN3O2S2/c1-13(27)30-19-8-9-26(11-15(19)10-16-12-29-22(24)25-16)20(21(28)14-6-7-14)17-4-2-3-5-18(17)23/h2-5,10,12,14,19-20H,6-9,11H2,1H3,(H2,24,25)/b15-10+.
What are the key properties of S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate?
S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate has a molecular weight of 445.59 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3E)-3-[(2-amino-1,3-thiazol-4-yl)methylidene]-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] ethanethioate is sourced from PubChem (CID 87565287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).