methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate

C13H11ClFN3O4S — CID 18176012

IUPACmethyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
SMILESCOC(=O)c1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H11ClFN3O4S/c1-16-11(20)18(12(21)17(2)13(16)23)9-4-6(10(19)22-3)7(14)5-8(9)15/h4-5H,1-3H3
InChIKeyZUUAJKOPGALTQT-UHFFFAOYSA-N
MW359.77 g/mol
LogP1.18
Rot. Bonds2

About methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate

methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate (PubChem CID 18176012) has the molecular formula C13H11ClFN3O4S and a molecular weight of 359.77 g/mol. Its IUPAC name is methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
PubChem CID18176012
Molecular FormulaC13H11ClFN3O4S
Molecular Weight359.77 g/mol
Exact Mass359.01
IUPAC Namemethyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
SMILESCOC(=O)c1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H11ClFN3O4S/c1-16-11(20)18(12(21)17(2)13(16)23)9-4-6(10(19)22-3)7(14)5-8(9)15/h4-5H,1-3H3
InChIKeyZUUAJKOPGALTQT-UHFFFAOYSA-N
XLogP1.18
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 51.18
H-Bond Donors ≤ 50
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 methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate?
The IUPAC name of methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate (CID 18176012) is methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate.
What is the SMILES notation for methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate?
The canonical SMILES for methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate is COC(=O)c1cc(-n2c(=O)n(C)c(=S)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate?
The InChIKey is ZUUAJKOPGALTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O4S/c1-16-11(20)18(12(21)17(2)13(16)23)9-4-6(10(19)22-3)7(14)5-8(9)15/h4-5H,1-3H3.
What are the key properties of methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate?
methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate has a molecular weight of 359.77 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate is sourced from PubChem (CID 18176012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).