2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid

C14H13ClFN3O5S — CID 18176021

IUPAC2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid
SMILESCC(Oc1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C14H13ClFN3O5S/c1-6(11(20)21)24-10-5-9(8(16)4-7(10)15)19-12(22)17(2)14(25)18(3)13(19)23/h4-6H,1-3H3,(H,20,21)
InChIKeyBNWWEBBUWVRMIM-UHFFFAOYSA-N
MW389.79 g/mol
LogP1.25
Rot. Bonds4

About 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid

2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid (PubChem CID 18176021) has the molecular formula C14H13ClFN3O5S and a molecular weight of 389.79 g/mol. Its IUPAC name is 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid
PubChem CID18176021
Molecular FormulaC14H13ClFN3O5S
Molecular Weight389.79 g/mol
Exact Mass389.02
IUPAC Name2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid
SMILESCC(Oc1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C14H13ClFN3O5S/c1-6(11(20)21)24-10-5-9(8(16)4-7(10)15)19-12(22)17(2)14(25)18(3)13(19)23/h4-6H,1-3H3,(H,20,21)
InChIKeyBNWWEBBUWVRMIM-UHFFFAOYSA-N
XLogP1.25
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid?
The IUPAC name of 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid (CID 18176021) is 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid?
The canonical SMILES for 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid is CC(Oc1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid?
The InChIKey is BNWWEBBUWVRMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O5S/c1-6(11(20)21)24-10-5-9(8(16)4-7(10)15)19-12(22)17(2)14(25)18(3)13(19)23/h4-6H,1-3H3,(H,20,21).
What are the key properties of 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid?
2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid has a molecular weight of 389.79 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoic acid is sourced from PubChem (CID 18176021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).