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

C42H34F2N6O5S2 — CID 159467762

IUPAC(5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde
SMILESNC1=NC(=O)/C(=C/c2ccc3nccc(OCCc4ccc(F)cc4)c3c2)S1.NC1=NC(=O)CS1.O=Cc1ccc2nccc(OCCc3ccc(F)cc3)c2c1
InChIInChI=1S/C21H16FN3O2S.C18H14FNO2.C3H4N2OS/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;19-15-4-1-13(2-5-15)8-10-22-18-7-9-20-17-6-3-14(12-21)11-16(17)18;4-3-5-2(6)1-7-3/h1-7,9,11-12H,8,10H2,(H2,23,25,26);1-7,9,11-12H,8,10H2;1H2,(H2,4,5,6)/b19-12-;;
InChIKeyLVKFVTVFAFVLMS-STAIPAPMSA-N
MW804.90 g/mol
LogP7.31
Rot. Bonds10

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

(5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde (PubChem CID 159467762) has the molecular formula C42H34F2N6O5S2 and a molecular weight of 804.90 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde
PubChem CID159467762
Molecular FormulaC42H34F2N6O5S2
Molecular Weight804.90 g/mol
Exact Mass804.20
IUPAC Name(5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde
SMILESNC1=NC(=O)/C(=C/c2ccc3nccc(OCCc4ccc(F)cc4)c3c2)S1.NC1=NC(=O)CS1.O=Cc1ccc2nccc(OCCc3ccc(F)cc3)c2c1
InChIInChI=1S/C21H16FN3O2S.C18H14FNO2.C3H4N2OS/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;19-15-4-1-13(2-5-15)8-10-22-18-7-9-20-17-6-3-14(12-21)11-16(17)18;4-3-5-2(6)1-7-3/h1-7,9,11-12H,8,10H2,(H2,23,25,26);1-7,9,11-12H,8,10H2;1H2,(H2,4,5,6)/b19-12-;;
InChIKeyLVKFVTVFAFVLMS-STAIPAPMSA-N
XLogP7.31
TPSA172.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.90
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde?
The IUPAC name of (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde (CID 159467762) is (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde.
What is the SMILES notation for (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde?
The canonical SMILES for (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde is NC1=NC(=O)/C(=C/c2ccc3nccc(OCCc4ccc(F)cc4)c3c2)S1.NC1=NC(=O)CS1.O=Cc1ccc2nccc(OCCc3ccc(F)cc3)c2c1.
What is the InChIKey of (5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde?
The InChIKey is LVKFVTVFAFVLMS-STAIPAPMSA-N. The full InChI is InChI=1S/C21H16FN3O2S.C18H14FNO2.C3H4N2OS/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;19-15-4-1-13(2-5-15)8-10-22-18-7-9-20-17-6-3-14(12-21)11-16(17)18;4-3-5-2(6)1-7-3/h1-7,9,11-12H,8,10H2,(H2,23,25,26);1-7,9,11-12H,8,10H2;1H2,(H2,4,5,6)/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;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde?
(5Z)-2-amino-5-[[4-[2-(4-fluorophenyl)ethoxy]quinolin-6-yl]methylidene]-1,3-thiazol-4-one;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde has a molecular weight of 804.90 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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;2-amino-1,3-thiazol-4-one;4-[2-(4-fluorophenyl)ethoxy]quinoline-6-carbaldehyde is sourced from PubChem (CID 159467762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).