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

C16H18FN3O2S — CID 87522323

IUPAC(5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCN(C)C1CCN(C2=NC(=O)/C(=C/c3cc(F)ccc3O)S2)C1
InChIInChI=1S/C16H18FN3O2S/c1-19(2)12-5-6-20(9-12)16-18-15(22)14(23-16)8-10-7-11(17)3-4-13(10)21/h3-4,7-8,12,21H,5-6,9H2,1-2H3/b14-8-
InChIKeyZIKDPHAWRNFIDX-ZSOIEALJSA-N
MW335.40 g/mol
LogP2.14
Rot. Bonds2

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

(5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 87522323) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is (5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID87522323
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name(5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCN(C)C1CCN(C2=NC(=O)/C(=C/c3cc(F)ccc3O)S2)C1
InChIInChI=1S/C16H18FN3O2S/c1-19(2)12-5-6-20(9-12)16-18-15(22)14(23-16)8-10-7-11(17)3-4-13(10)21/h3-4,7-8,12,21H,5-6,9H2,1-2H3/b14-8-
InChIKeyZIKDPHAWRNFIDX-ZSOIEALJSA-N
XLogP2.14
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
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 ≤ 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-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 87522323) is (5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is CN(C)C1CCN(C2=NC(=O)/C(=C/c3cc(F)ccc3O)S2)C1.
What is the InChIKey of (5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is ZIKDPHAWRNFIDX-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-19(2)12-5-6-20(9-12)16-18-15(22)14(23-16)8-10-7-11(17)3-4-13(10)21/h3-4,7-8,12,21H,5-6,9H2,1-2H3/b14-8-.
What are the key properties of (5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 335.40 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 87522323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).