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

C14H13N3O5S2 — CID 164627329

IUPAC2-[[4-(carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2nc(SCC(=O)O)nc(SCC(=O)O)n2)cc1
InChIInChI=1S/C14H13N3O5S2/c1-22-9-4-2-8(3-5-9)12-15-13(23-6-10(18)19)17-14(16-12)24-7-11(20)21/h2-5H,6-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyKWCBBJKZSIGHAT-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.90
Rot. Bonds8

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

2-[[4-(carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid (PubChem CID 164627329) has the molecular formula C14H13N3O5S2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 2-[[4-(carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
PubChem CID164627329
Molecular FormulaC14H13N3O5S2
Molecular Weight367.41 g/mol
Exact Mass367.03
IUPAC Name2-[[4-(carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2nc(SCC(=O)O)nc(SCC(=O)O)n2)cc1
InChIInChI=1S/C14H13N3O5S2/c1-22-9-4-2-8(3-5-9)12-15-13(23-6-10(18)19)17-14(16-12)24-7-11(20)21/h2-5H,6-7H2,1H3,(H,18,19)(H,20,21)
InChIKeyKWCBBJKZSIGHAT-UHFFFAOYSA-N
XLogP1.90
TPSA122.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid (CID 164627329) is 2-[[4-(carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid is COc1ccc(-c2nc(SCC(=O)O)nc(SCC(=O)O)n2)cc1.
What is the InChIKey of 2-[[4-(carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
The InChIKey is KWCBBJKZSIGHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5S2/c1-22-9-4-2-8(3-5-9)12-15-13(23-6-10(18)19)17-14(16-12)24-7-11(20)21/h2-5H,6-7H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[4-(carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid?
2-[[4-(carboxymethylsulfanyl)-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid has a molecular weight of 367.41 g/mol, XLogP of 1.90, 8 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-methoxyphenyl)-1,3,5-triazin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 164627329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).