2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid

C20H18ClN3O3S2 — CID 155552722

IUPAC2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2nc(SCc3ccc(Cl)cc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C20H18ClN3O3S2/c1-12(17(25)26)15-6-2-13(3-7-15)10-28-19-22-18(27)23-20(24-19)29-11-14-4-8-16(21)9-5-14/h2-9,12H,10-11H2,1H3,(H,25,26)(H,22,23,24,27)
InChIKeyXBACLCPGQVRQCE-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.59
Rot. Bonds8

About 2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid

2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid (PubChem CID 155552722) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid
PubChem CID155552722
Molecular FormulaC20H18ClN3O3S2
Molecular Weight447.97 g/mol
Exact Mass447.05
IUPAC Name2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CSc2nc(SCc3ccc(Cl)cc3)nc(=O)[nH]2)cc1
InChIInChI=1S/C20H18ClN3O3S2/c1-12(17(25)26)15-6-2-13(3-7-15)10-28-19-22-18(27)23-20(24-19)29-11-14-4-8-16(21)9-5-14/h2-9,12H,10-11H2,1H3,(H,25,26)(H,22,23,24,27)
InChIKeyXBACLCPGQVRQCE-UHFFFAOYSA-N
XLogP4.59
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid (CID 155552722) is 2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CSc2nc(SCc3ccc(Cl)cc3)nc(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is XBACLCPGQVRQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c1-12(17(25)26)15-6-2-13(3-7-15)10-28-19-22-18(27)23-20(24-19)29-11-14-4-8-16(21)9-5-14/h2-9,12H,10-11H2,1H3,(H,25,26)(H,22,23,24,27).
What are the key properties of 2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid?
2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 447.97 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-1,3,5-triazin-2-yl]sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 155552722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).