5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one

C29H23ClN2O5S — CID 91091400

IUPAC5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESC=C(c1ccc(OCCOc2c(-c3ccc(Cl)cc3)n(C)c3ccccc3c2=O)cc1)c1sc(=O)[nH]c1O
InChIInChI=1S/C29H23ClN2O5S/c1-17(27-28(34)31-29(35)38-27)18-9-13-21(14-10-18)36-15-16-37-26-24(19-7-11-20(30)12-8-19)32(2)23-6-4-3-5-22(23)25(26)33/h3-14,34H,1,15-16H2,2H3,(H,31,35)
InChIKeyBHJDVROXQZDGEQ-UHFFFAOYSA-N
MW547.03 g/mol
LogP5.83
Rot. Bonds8

About 5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 91091400) has the molecular formula C29H23ClN2O5S and a molecular weight of 547.03 g/mol. Its IUPAC name is 5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID91091400
Molecular FormulaC29H23ClN2O5S
Molecular Weight547.03 g/mol
Exact Mass546.10
IUPAC Name5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESC=C(c1ccc(OCCOc2c(-c3ccc(Cl)cc3)n(C)c3ccccc3c2=O)cc1)c1sc(=O)[nH]c1O
InChIInChI=1S/C29H23ClN2O5S/c1-17(27-28(34)31-29(35)38-27)18-9-13-21(14-10-18)36-15-16-37-26-24(19-7-11-20(30)12-8-19)32(2)23-6-4-3-5-22(23)25(26)33/h3-14,34H,1,15-16H2,2H3,(H,31,35)
InChIKeyBHJDVROXQZDGEQ-UHFFFAOYSA-N
XLogP5.83
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 91091400) is 5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one is C=C(c1ccc(OCCOc2c(-c3ccc(Cl)cc3)n(C)c3ccccc3c2=O)cc1)c1sc(=O)[nH]c1O.
What is the InChIKey of 5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is BHJDVROXQZDGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O5S/c1-17(27-28(34)31-29(35)38-27)18-9-13-21(14-10-18)36-15-16-37-26-24(19-7-11-20(30)12-8-19)32(2)23-6-4-3-5-22(23)25(26)33/h3-14,34H,1,15-16H2,2H3,(H,31,35).
What are the key properties of 5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 547.03 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[2-[2-(4-chlorophenyl)-1-methyl-4-oxoquinolin-3-yl]oxyethoxy]phenyl]ethenyl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91091400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).