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

C16H18N2O2S — CID 5291432

IUPAC(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
SMILESCC1CCCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)C1
InChIInChI=1S/C16H18N2O2S/c1-11-3-2-8-18(10-11)16-17-15(20)14(21-16)9-12-4-6-13(19)7-5-12/h4-7,9,11,19H,2-3,8,10H2,1H3/b14-9-
InChIKeyDULXBHJAQXWLMK-ZROIWOOFSA-N
MW302.40 g/mol
LogP3.09
Rot. Bonds1

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

(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one (PubChem CID 5291432) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
PubChem CID5291432
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one
SMILESCC1CCCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)C1
InChIInChI=1S/C16H18N2O2S/c1-11-3-2-8-18(10-11)16-17-15(20)14(21-16)9-12-4-6-13(19)7-5-12/h4-7,9,11,19H,2-3,8,10H2,1H3/b14-9-
InChIKeyDULXBHJAQXWLMK-ZROIWOOFSA-N
XLogP3.09
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one (CID 5291432) is (5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one is CC1CCCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)C1.
What is the InChIKey of (5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one?
The InChIKey is DULXBHJAQXWLMK-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-3-2-8-18(10-11)16-17-15(20)14(21-16)9-12-4-6-13(19)7-5-12/h4-7,9,11,19H,2-3,8,10H2,1H3/b14-9-.
What are the key properties of (5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one has a molecular weight of 302.40 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxyphenyl)methylidene]-2-(3-methylpiperidin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 5291432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).