(5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one

C30H25ClFN2O5S+ — CID 143044574

IUPAC(5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one
SMILESC/C(=C1\SC(O)=[NH+]C1=O)c1ccc(OCCCOc2c(-c3ccc(F)cc3)n(C)c3ccccc3c2=O)c(Cl)c1
InChIInChI=1S/C30H24ClFN2O5S/c1-17(28-29(36)33-30(37)40-28)19-10-13-24(22(31)16-19)38-14-5-15-39-27-25(18-8-11-20(32)12-9-18)34(2)23-7-4-3-6-21(23)26(27)35/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,33,36,37)/p+1/b28-17+
InChIKeyCCNYECQKZMHNBI-OGLMXYFKSA-O
MW580.06 g/mol
LogP4.84
Rot. Bonds8

About (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one

(5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one (PubChem CID 143044574) has the molecular formula C30H25ClFN2O5S+ and a molecular weight of 580.06 g/mol. Its IUPAC name is (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one.

Molecular Properties

Compound Name(5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one
PubChem CID143044574
Molecular FormulaC30H25ClFN2O5S+
Molecular Weight580.06 g/mol
Exact Mass579.12
IUPAC Name(5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one
SMILESC/C(=C1\SC(O)=[NH+]C1=O)c1ccc(OCCCOc2c(-c3ccc(F)cc3)n(C)c3ccccc3c2=O)c(Cl)c1
InChIInChI=1S/C30H24ClFN2O5S/c1-17(28-29(36)33-30(37)40-28)19-10-13-24(22(31)16-19)38-14-5-15-39-27-25(18-8-11-20(32)12-9-18)34(2)23-7-4-3-6-21(23)26(27)35/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,33,36,37)/p+1/b28-17+
InChIKeyCCNYECQKZMHNBI-OGLMXYFKSA-O
XLogP4.84
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.06
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one?
The IUPAC name of (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one (CID 143044574) is (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one.
What is the SMILES notation for (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one?
The canonical SMILES for (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one is C/C(=C1\SC(O)=[NH+]C1=O)c1ccc(OCCCOc2c(-c3ccc(F)cc3)n(C)c3ccccc3c2=O)c(Cl)c1.
What is the InChIKey of (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one?
The InChIKey is CCNYECQKZMHNBI-OGLMXYFKSA-O. The full InChI is InChI=1S/C30H24ClFN2O5S/c1-17(28-29(36)33-30(37)40-28)19-10-13-24(22(31)16-19)38-14-5-15-39-27-25(18-8-11-20(32)12-9-18)34(2)23-7-4-3-6-21(23)26(27)35/h3-4,6-13,16H,5,14-15H2,1-2H3,(H,33,36,37)/p+1/b28-17+.
What are the key properties of (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one?
(5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one has a molecular weight of 580.06 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[1-[3-chloro-4-[3-[2-(4-fluorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxypropoxy]phenyl]ethylidene]-2-hydroxy-1,3-thiazol-3-ium-4-one is sourced from PubChem (CID 143044574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).