(1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate

C17H19ClFN3O6S — CID 175599431

IUPAC(1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate
SMILESCCOC(=O)C(C)OC(=O)c1cc(N2C(=O)N(C)C(S)N(C)C2=O)c(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O6S/c1-5-27-13(23)8(2)28-14(24)9-6-12(11(19)7-10(9)18)22-15(25)20(3)17(29)21(4)16(22)26/h6-8,17,29H,5H2,1-4H3
InChIKeyIKBYZKVWVHYZFX-UHFFFAOYSA-N
MW447.87 g/mol
LogP2.72
Rot. Bonds5

About (1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate

(1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate (PubChem CID 175599431) has the molecular formula C17H19ClFN3O6S and a molecular weight of 447.87 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate
PubChem CID175599431
Molecular FormulaC17H19ClFN3O6S
Molecular Weight447.87 g/mol
Exact Mass447.07
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate
SMILESCCOC(=O)C(C)OC(=O)c1cc(N2C(=O)N(C)C(S)N(C)C2=O)c(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O6S/c1-5-27-13(23)8(2)28-14(24)9-6-12(11(19)7-10(9)18)22-15(25)20(3)17(29)21(4)16(22)26/h6-8,17,29H,5H2,1-4H3
InChIKeyIKBYZKVWVHYZFX-UHFFFAOYSA-N
XLogP2.72
TPSA96.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.87
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate (CID 175599431) is (1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate is CCOC(=O)C(C)OC(=O)c1cc(N2C(=O)N(C)C(S)N(C)C2=O)c(F)cc1Cl.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate?
The InChIKey is IKBYZKVWVHYZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O6S/c1-5-27-13(23)8(2)28-14(24)9-6-12(11(19)7-10(9)18)22-15(25)20(3)17(29)21(4)16(22)26/h6-8,17,29H,5H2,1-4H3.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate?
(1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate has a molecular weight of 447.87 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate is sourced from PubChem (CID 175599431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).