(5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one

C21H16FN3O2S — CID 58615370

IUPAC(5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2ccc3nccc(OCCc4ccc(F)cc4)c3c2)S1
InChIInChI=1S/C21H16FN3O2S/c22-15-4-1-13(2-5-15)8-10-27-18-7-9-24-17-6-3-14(11-16(17)18)12-19-20(26)25-21(23)28-19/h1-7,9,11-12H,8,10H2,(H2,23,25,26)/b19-12-
InChIKeyHAPURSRYDQKHAG-UNOMPAQXSA-N
MW393.44 g/mol
LogP3.92
Rot. Bonds5

About (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58615370) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one
PubChem CID58615370
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name(5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2ccc3nccc(OCCc4ccc(F)cc4)c3c2)S1
InChIInChI=1S/C21H16FN3O2S/c22-15-4-1-13(2-5-15)8-10-27-18-7-9-24-17-6-3-14(11-16(17)18)12-19-20(26)25-21(23)28-19/h1-7,9,11-12H,8,10H2,(H2,23,25,26)/b19-12-
InChIKeyHAPURSRYDQKHAG-UNOMPAQXSA-N
XLogP3.92
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one (CID 58615370) is (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C/c2ccc3nccc(OCCc4ccc(F)cc4)c3c2)S1.
What is the InChIKey of (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is HAPURSRYDQKHAG-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c22-15-4-1-13(2-5-15)8-10-27-18-7-9-24-17-6-3-14(11-16(17)18)12-19-20(26)25-21(23)28-19/h1-7,9,11-12H,8,10H2,(H2,23,25,26)/b19-12-.
What are the key properties of (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 393.44 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58615370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).