[5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate

C27H21ClN2O6S — CID 142728961

IUPAC[5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate
SMILESCOc1ccc(Cn2c(=O)c(-c3coc(C)n3)c(OS(=O)(=O)c3ccccc3)c3c(Cl)cccc32)cc1
InChIInChI=1S/C27H21ClN2O6S/c1-17-29-22(16-35-17)25-26(36-37(32,33)20-7-4-3-5-8-20)24-21(28)9-6-10-23(24)30(27(25)31)15-18-11-13-19(34-2)14-12-18/h3-14,16H,15H2,1-2H3
InChIKeyAVQIECMMMLMUCS-UHFFFAOYSA-N
MW536.99 g/mol
LogP5.44
Rot. Bonds7

About [5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate

[5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate (PubChem CID 142728961) has the molecular formula C27H21ClN2O6S and a molecular weight of 536.99 g/mol. Its IUPAC name is [5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate.

Molecular Properties

Compound Name[5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate
PubChem CID142728961
Molecular FormulaC27H21ClN2O6S
Molecular Weight536.99 g/mol
Exact Mass536.08
IUPAC Name[5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate
SMILESCOc1ccc(Cn2c(=O)c(-c3coc(C)n3)c(OS(=O)(=O)c3ccccc3)c3c(Cl)cccc32)cc1
InChIInChI=1S/C27H21ClN2O6S/c1-17-29-22(16-35-17)25-26(36-37(32,33)20-7-4-3-5-8-20)24-21(28)9-6-10-23(24)30(27(25)31)15-18-11-13-19(34-2)14-12-18/h3-14,16H,15H2,1-2H3
InChIKeyAVQIECMMMLMUCS-UHFFFAOYSA-N
XLogP5.44
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.99
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-1,3-oxazol-4-yl)-1H-1,2,4-triazol-5-one
CID 50951092
1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxoquinoline-3-carbonitrile
CID 166437920
[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate
CID 101435857
2-[(2-chlorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 51365422
3-hydroxy-4-(3-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]quinolin-2-one
CID 101462188
6-[(4-methoxyphenyl)methyl]benzo[b]phenanthridine-5,7,12-trione
CID 118710593
3-chloro-4-[(4-methoxyphenyl)methyl]-5-phenyl-1,2,4-triazole
CID 63383428
3-[(4-methoxyphenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365410
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
3-[(4-methoxyphenyl)methyl]-2-(2-phenylethylsulfanyl)quinazolin-4-one
CID 51365408
4-hydroxy-6-[(4-methoxyphenyl)methyl]-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59241392
5-benzyl-10-methylphenanthridin-6-one
CID 71505961

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate?
The IUPAC name of [5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate (CID 142728961) is [5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate.
What is the SMILES notation for [5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate?
The canonical SMILES for [5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate is COc1ccc(Cn2c(=O)c(-c3coc(C)n3)c(OS(=O)(=O)c3ccccc3)c3c(Cl)cccc32)cc1.
What is the InChIKey of [5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate?
The InChIKey is AVQIECMMMLMUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O6S/c1-17-29-22(16-35-17)25-26(36-37(32,33)20-7-4-3-5-8-20)24-21(28)9-6-10-23(24)30(27(25)31)15-18-11-13-19(34-2)14-12-18/h3-14,16H,15H2,1-2H3.
What are the key properties of [5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate?
[5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate has a molecular weight of 536.99 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-[(4-methoxyphenyl)methyl]-3-(2-methyl-1,3-oxazol-4-yl)-2-oxoquinolin-4-yl] benzenesulfonate is sourced from PubChem (CID 142728961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).