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

C16H16ClFN4O6S — CID 175547621

IUPAC(2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
SMILESCC(Oc1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl)C(=O)OC(=O)CN
InChIInChI=1S/C16H16ClFN4O6S/c1-7(13(24)28-12(23)6-19)27-11-5-10(9(18)4-8(11)17)22-14(25)20(2)16(29)21(3)15(22)26/h4-5,7H,6,19H2,1-3H3
InChIKeyPQPGRMDVCBSQMD-UHFFFAOYSA-N
MW446.84 g/mol
LogP0.19
Rot. Bonds5

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

(2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate (PubChem CID 175547621) has the molecular formula C16H16ClFN4O6S and a molecular weight of 446.84 g/mol. Its IUPAC name is (2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate.

Molecular Properties

Compound Name(2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
PubChem CID175547621
Molecular FormulaC16H16ClFN4O6S
Molecular Weight446.84 g/mol
Exact Mass446.05
IUPAC Name(2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
SMILESCC(Oc1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl)C(=O)OC(=O)CN
InChIInChI=1S/C16H16ClFN4O6S/c1-7(13(24)28-12(23)6-19)27-11-5-10(9(18)4-8(11)17)22-14(25)20(2)16(29)21(3)15(22)26/h4-5,7H,6,19H2,1-3H3
InChIKeyPQPGRMDVCBSQMD-UHFFFAOYSA-N
XLogP0.19
TPSA127.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.84
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
CID 175547597
2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
CID 15906750
[1-(2-chloroethoxy)-1-oxopropan-2-yl] 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 170040758
[(2S)-1-(2-chloroethoxy)-1-oxopropan-2-yl] 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 166915864
prop-2-enyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
CID 15906749
methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 18176012
2-chloro-N-(2,2-difluoroethyl)-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzamide
CID 175543996
2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluoro-N-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 22591034
methyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoyl-methoxyamino]propanoate
CID 87344138
methyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-3-methoxypent-2-enoate
CID 91362924
methyl 3-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-oxobutoxy]amino]propanoate
CID 87344183
methyl 2-[2-[[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
CID 18759673

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
The IUPAC name of (2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate (CID 175547621) is (2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate.
What is the SMILES notation for (2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
The canonical SMILES for (2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate is CC(Oc1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl)C(=O)OC(=O)CN.
What is the InChIKey of (2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
The InChIKey is PQPGRMDVCBSQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O6S/c1-7(13(24)28-12(23)6-19)27-11-5-10(9(18)4-8(11)17)22-14(25)20(2)16(29)21(3)15(22)26/h4-5,7H,6,19H2,1-3H3.
What are the key properties of (2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
(2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate has a molecular weight of 446.84 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate is sourced from PubChem (CID 175547621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).