(5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

C18H22FN3O2S — CID 70954079

IUPAC(5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCN(CC)C1CCN(C2=NC(=O)/C(=C/c3cc(F)ccc3O)S2)C1
InChIInChI=1S/C18H22FN3O2S/c1-3-21(4-2)14-7-8-22(11-14)18-20-17(24)16(25-18)10-12-9-13(19)5-6-15(12)23/h5-6,9-10,14,23H,3-4,7-8,11H2,1-2H3/b16-10-
InChIKeyXVGTXDGHJBVSBB-YBEGLDIGSA-N
MW363.46 g/mol
LogP2.92
Rot. Bonds4

About (5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 70954079) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is (5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID70954079
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name(5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCN(CC)C1CCN(C2=NC(=O)/C(=C/c3cc(F)ccc3O)S2)C1
InChIInChI=1S/C18H22FN3O2S/c1-3-21(4-2)14-7-8-22(11-14)18-20-17(24)16(25-18)10-12-9-13(19)5-6-15(12)23/h5-6,9-10,14,23H,3-4,7-8,11H2,1-2H3/b16-10-
InChIKeyXVGTXDGHJBVSBB-YBEGLDIGSA-N
XLogP2.92
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(2,4-dihydroxybenzylidene)-2-(pyrrolidin-1-yl)thiazol-4(5H)-one
CID 16487116
(5E)-2-(4-acetylpiperazin-1-yl)-5-(2-hydroxybenzylidene)-1,3-thiazol-4(5H)-one
CID 1591609
(5Z)-2-(4-ethylpiperazin-1-yl)-5-(4-hydroxybenzylidene)-1,3-thiazol-4(5H)-one
CID 1759870
(Z)-2-(4-benzylpiperazin-1-yl)-5-(2-hydroxybenzylidene)thiazol-4(5H)-one
CID 1918779
(5Z)-2-[3-(dimethylamino)propylimino]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136242455
(5E)-5-[(3-Hydroxyphenyl)methylidene]-2-(pyrrolidin-1-YL)-4,5-dihydro-1,3-thiazol-4-one
CID 700496
(5E)-5-[(2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 702103
5-(2-hydroxybenzylidene)-2-(1-pyrrolidinyl)-1,3-thiazol-4(5H)-one
CID 702105
(E)-5-(4-hydroxybenzylidene)-2-(pyrrolidin-1-yl)thiazol-4(5H)-one
CID 780917
2-(4-acetyl-1-piperazinyl)-5-(2-hydroxybenzylidene)-1,3-thiazol-4(5H)-one
CID 1591608
(5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 44156898
(5Z)-5-[(4-Fluoro-2-hydroxyphenyl)methylidene]-2-(5-methyl-3-oxopyrazolidin-1-yl)-4,5-dihydro-1,3-thiazol-4-one
CID 44187509

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 70954079) is (5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is CCN(CC)C1CCN(C2=NC(=O)/C(=C/c3cc(F)ccc3O)S2)C1.
What is the InChIKey of (5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is XVGTXDGHJBVSBB-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-3-21(4-2)14-7-8-22(11-14)18-20-17(24)16(25-18)10-12-9-13(19)5-6-15(12)23/h5-6,9-10,14,23H,3-4,7-8,11H2,1-2H3/b16-10-.
What are the key properties of (5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 363.46 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 70954079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).