5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid

C22H20ClNO11S2 — CID 168634775

IUPAC5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C=Cc3ccc(Cl)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)COC1
InChIInChI=1S/C22H20ClNO11S2/c1-33-21(25)17-11-35-12-24(20(17)22(26)34-2)16-8-6-14(19(10-16)37(30,31)32)4-3-13-5-7-15(23)9-18(13)36(27,28)29/h3-10H,11-12H2,1-2H3,(H,27,28,29)(H,30,31,32)
InChIKeyFJGSKJPRSXGASD-UHFFFAOYSA-N
MW573.99 g/mol
LogP2.40
Rot. Bonds7

About 5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid

5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 168634775) has the molecular formula C22H20ClNO11S2 and a molecular weight of 573.99 g/mol. Its IUPAC name is 5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID168634775
Molecular FormulaC22H20ClNO11S2
Molecular Weight573.99 g/mol
Exact Mass573.02
IUPAC Name5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C=Cc3ccc(Cl)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)COC1
InChIInChI=1S/C22H20ClNO11S2/c1-33-21(25)17-11-35-12-24(20(17)22(26)34-2)16-8-6-14(19(10-16)37(30,31)32)4-3-13-5-7-15(23)9-18(13)36(27,28)29/h3-10H,11-12H2,1-2H3,(H,27,28,29)(H,30,31,32)
InChIKeyFJGSKJPRSXGASD-UHFFFAOYSA-N
XLogP2.40
TPSA173.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.99
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid
CID 168636140
4-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzenesulfonic acid
CID 168601317
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635905
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632059
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100
dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632212
dimethyl 3-[3-(methanesulfonamido)-4-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632138
dimethyl 3-(3-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631652
dimethyl 3-(4-ethylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632874

Frequently Asked Questions

What is the IUPAC name of 5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 168634775) is 5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(C=Cc3ccc(Cl)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)COC1.
What is the InChIKey of 5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is FJGSKJPRSXGASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO11S2/c1-33-21(25)17-11-35-12-24(20(17)22(26)34-2)16-8-6-14(19(10-16)37(30,31)32)4-3-13-5-7-15(23)9-18(13)36(27,28)29/h3-10H,11-12H2,1-2H3,(H,27,28,29)(H,30,31,32).
What are the key properties of 5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid?
5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 573.99 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-[2-(4-chloro-2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 168634775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).