methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate

C18H18ClFN4O5S — CID 155339546

IUPACmethyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)ON=C(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)C1C
InChIInChI=1S/C18H18ClFN4O5S/c1-8-13(21-29-18(8,2)14(25)28-5)9-6-12(11(20)7-10(9)19)24-15(26)22(3)17(30)23(4)16(24)27/h6-8H,1-5H3
InChIKeyMSPFILXTOFYQPO-UHFFFAOYSA-N
MW456.88 g/mol
LogP1.70
Rot. Bonds3

About methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate

methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 155339546) has the molecular formula C18H18ClFN4O5S and a molecular weight of 456.88 g/mol. Its IUPAC name is methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID155339546
Molecular FormulaC18H18ClFN4O5S
Molecular Weight456.88 g/mol
Exact Mass456.07
IUPAC Namemethyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)ON=C(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)C1C
InChIInChI=1S/C18H18ClFN4O5S/c1-8-13(21-29-18(8,2)14(25)28-5)9-6-12(11(20)7-10(9)19)24-15(26)22(3)17(30)23(4)16(24)27/h6-8H,1-5H3
InChIKeyMSPFILXTOFYQPO-UHFFFAOYSA-N
XLogP1.70
TPSA96.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate with MolForge

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Related Compounds

3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 145100271
Isoxafenacil
CID 146323887
methyl 3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 146527844
methyl 3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 150447025
Ethyl 4-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]-4-imino-2-methoxy-2-methylbutanoate
CID 154679189
ethyl 3-[2-chloro-4-fluoro-5-[[methyl-[(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-yl]carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 155065510
3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carbonyl chloride
CID 155339538
[3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazol-5-yl]methyl acetate
CID 155339540
3-[2-chloro-4-fluoro-5-[[methyl(methylcarbamothioyl)carbamoyl]amino]phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 155339541
3-[5-(5-acetyl-5-methyl-4H-1,2-oxazol-3-yl)-4-chloro-2-fluorophenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155339547
3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-5-methyl-N-methylsulfonyl-4H-1,2-oxazole-5-carboxamide
CID 155339548
3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155339549

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 155339546) is methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(C)ON=C(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)C1C.
What is the InChIKey of methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is MSPFILXTOFYQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O5S/c1-8-13(21-29-18(8,2)14(25)28-5)9-6-12(11(20)7-10(9)19)24-15(26)22(3)17(30)23(4)16(24)27/h6-8H,1-5H3.
What are the key properties of methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 456.88 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenyl]-4,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 155339546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).