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

C16H13Cl2FN4O4S — CID 155339538

About 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

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 (PubChem CID 155339538) has the molecular formula C16H13Cl2FN4O4S and a molecular weight of 447.28 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155339538
• Molecular Formula: C16H13Cl2FN4O4S
• Molecular Weight: 447.28 g/mol
• Exact Mass: 446.00
• IUPAC Name: 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
• SMILES: Cn1c(=S)n(C)c(=O)n(-c2cc(C3=NOC(C)(C(=O)Cl)C3)c(Cl)cc2F)c1=O
• InChI: InChI=1S/C16H13Cl2FN4O4S/c1-16(12(18)24)6-10(20-27-16)7-4-11(9(19)5-8(7)17)23-13(25)21(2)15(28)22(3)14(23)26/h4-5H,6H2,1-3H3
• InChIKey: NUBIWOPYWIQTTE-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 87.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.28
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1c(=S)n(C)c(=O)n(-c2cc(C3=NOC(C)(C(=O)Cl)C3)c(Cl)cc2F)c1=O.

What is the InChIKey of 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?

The InChIKey is NUBIWOPYWIQTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FN4O4S/c1-16(12(18)24)6-10(20-27-16)7-4-11(9(19)5-8(7)17)23-13(25)21(2)15(28)22(3)14(23)26/h4-5H,6H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 447.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155339538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).