2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid

C19H15N3O5S2 — CID 164624842

IUPAC2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(SCC(=O)O)nc(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C19H15N3O5S2/c23-15(24)10-28-18-20-17(21-19(22-18)29-11-16(25)26)12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,23,24)(H,25,26)
InChIKeyXDFDQFLDDSKEMG-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.68
Rot. Bonds9

About 2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid

2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid (PubChem CID 164624842) has the molecular formula C19H15N3O5S2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
PubChem CID164624842
Molecular FormulaC19H15N3O5S2
Molecular Weight429.48 g/mol
Exact Mass429.05
IUPAC Name2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc(SCC(=O)O)nc(-c2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C19H15N3O5S2/c23-15(24)10-28-18-20-17(21-19(22-18)29-11-16(25)26)12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,23,24)(H,25,26)
InChIKeyXDFDQFLDDSKEMG-UHFFFAOYSA-N
XLogP3.68
TPSA122.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-(4-Methylphenoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 745572
2-[[4-(Carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
CID 164627329
Benzyl 2-((3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl)thio)acetate
CID 18554702
[2-(4-Methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] acetate
CID 679790
2-(4-(Benzylthio)-6-phenyl-1,3,5-triazin-2-yl)phenyl acetate
CID 2249985
4-Methylsulfanyl-6-(4-phenoxyphenyl)-1,3,5-triazin-2-amine
CID 20765764
2-[[3-(4-Methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetic acid
CID 21403828
5-Ethoxy-2-[4-(4-ethoxy-2-hydroxyphenyl)-6-ethylsulfanyl-1,3,5-triazin-2-yl]phenol
CID 135854602
2-[4-Ethylsulfanyl-6-(2-hydroxy-4-propoxyphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol
CID 135854605
[4-[5-(4-Methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate
CID 144750280
[4-(5-Phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate
CID 144750341
2,4-diphenyl-6-[4-[4-(2H-thiopyran-3-yl)phenoxy]phenyl]-1,3,5-triazine
CID 146506338

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid (CID 164624842) is 2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc(SCC(=O)O)nc(-c2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The InChIKey is XDFDQFLDDSKEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5S2/c23-15(24)10-28-18-20-17(21-19(22-18)29-11-16(25)26)12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid has a molecular weight of 429.48 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(carboxymethylsulfanyl)-6-(4-phenoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 164624842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).