(5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

C19H22FN3O2S — CID 70951051

IUPAC(5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESC[C@H]1CN(CC2CC2)CCN1C1=NC(=O)/C(=C/c2cc(F)ccc2O)S1
InChIInChI=1S/C19H22FN3O2S/c1-12-10-22(11-13-2-3-13)6-7-23(12)19-21-18(25)17(26-19)9-14-8-15(20)4-5-16(14)24/h4-5,8-9,12-13,24H,2-3,6-7,10-11H2,1H3/b17-9-/t12-/m0/s1
InChIKeyHURCQIOYSGPGOL-CHROMADKSA-N
MW375.47 g/mol
LogP2.92
Rot. Bonds3

About (5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 70951051) has the molecular formula C19H22FN3O2S and a molecular weight of 375.47 g/mol. Its IUPAC name is (5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID70951051
Molecular FormulaC19H22FN3O2S
Molecular Weight375.47 g/mol
Exact Mass375.14
IUPAC Name(5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESC[C@H]1CN(CC2CC2)CCN1C1=NC(=O)/C(=C/c2cc(F)ccc2O)S1
InChIInChI=1S/C19H22FN3O2S/c1-12-10-22(11-13-2-3-13)6-7-23(12)19-21-18(25)17(26-19)9-14-8-15(20)4-5-16(14)24/h4-5,8-9,12-13,24H,2-3,6-7,10-11H2,1H3/b17-9-/t12-/m0/s1
InChIKeyHURCQIOYSGPGOL-CHROMADKSA-N
XLogP2.92
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
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

5-(4-Hydroxy-benzylidene)-2-(4-methyl-piperidin-1-yl)-thiazol-4-one
CID 1725836
Zinc00083874
CID 2240224
Clp257
CID 44188931
(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
(Z)-2-(4-(4-fluorobenzyl)piperazin-1-yl)-5-(3-hydroxybenzylidene)thiazol-4(5H)-one
CID 16957356
2-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 71961748
(5E)-5-(4-hydroxybenzylidene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one
CID 692149
(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
Thiazol-4(5H)-one, 5-(4-hydroxybenzylidene)-2-(3-methyl-1-piperidyl)-
CID 5291432

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 70951051) is (5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is C[C@H]1CN(CC2CC2)CCN1C1=NC(=O)/C(=C/c2cc(F)ccc2O)S1.
What is the InChIKey of (5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is HURCQIOYSGPGOL-CHROMADKSA-N. The full InChI is InChI=1S/C19H22FN3O2S/c1-12-10-22(11-13-2-3-13)6-7-23(12)19-21-18(25)17(26-19)9-14-8-15(20)4-5-16(14)24/h4-5,8-9,12-13,24H,2-3,6-7,10-11H2,1H3/b17-9-/t12-/m0/s1.
What are the key properties of (5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 375.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(2S)-4-(cyclopropylmethyl)-2-methylpiperazin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 70951051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).