(4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one

C16H18FN3O2S — CID 70954076

IUPAC(4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one
SMILESCN(C)[C@@H]1CCN(C2=N/C(=C/c3cc(F)ccc3O)C(=O)S2)C1
InChIInChI=1S/C16H18FN3O2S/c1-19(2)12-5-6-20(9-12)16-18-13(15(22)23-16)8-10-7-11(17)3-4-14(10)21/h3-4,7-8,12,21H,5-6,9H2,1-2H3/b13-8+/t12-/m1/s1
InChIKeyYACLKNMGGPYAFL-FMNNIJNLSA-N
MW335.40 g/mol
LogP2.14
Rot. Bonds2

About (4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one

(4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one (PubChem CID 70954076) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is (4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one
PubChem CID70954076
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name(4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one
SMILESCN(C)[C@@H]1CCN(C2=N/C(=C/c3cc(F)ccc3O)C(=O)S2)C1
InChIInChI=1S/C16H18FN3O2S/c1-19(2)12-5-6-20(9-12)16-18-13(15(22)23-16)8-10-7-11(17)3-4-14(10)21/h3-4,7-8,12,21H,5-6,9H2,1-2H3/b13-8+/t12-/m1/s1
InChIKeyYACLKNMGGPYAFL-FMNNIJNLSA-N
XLogP2.14
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one?
The IUPAC name of (4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one (CID 70954076) is (4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one.
What is the SMILES notation for (4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one?
The canonical SMILES for (4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one is CN(C)[C@@H]1CCN(C2=N/C(=C/c3cc(F)ccc3O)C(=O)S2)C1.
What is the InChIKey of (4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one?
The InChIKey is YACLKNMGGPYAFL-FMNNIJNLSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-19(2)12-5-6-20(9-12)16-18-13(15(22)23-16)8-10-7-11(17)3-4-14(10)21/h3-4,7-8,12,21H,5-6,9H2,1-2H3/b13-8+/t12-/m1/s1.
What are the key properties of (4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one?
(4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one has a molecular weight of 335.40 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-5-one is sourced from PubChem (CID 70954076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).