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-carboxylic acid

C16H14ClFN4O5S — CID 155339606

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-carboxylic acid

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-carboxylic acid (PubChem CID 155339606) has the molecular formula C16H14ClFN4O5S and a molecular weight of 428.83 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-carboxylic acid.

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-carboxylic acid
• PubChem CID: 155339606
• Molecular Formula: C16H14ClFN4O5S
• Molecular Weight: 428.83 g/mol
• Exact Mass: 428.04
• 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-carboxylic acid
• SMILES: Cn1c(=S)n(C)c(=O)n(-c2cc(C3=NOC(C)(C(=O)O)C3)c(Cl)cc2F)c1=O
• InChI: InChI=1S/C16H14ClFN4O5S/c1-16(12(23)24)6-10(19-27-16)7-4-11(9(18)5-8(7)17)22-13(25)20(2)15(28)21(3)14(22)26/h4-5H,6H2,1-3H3,(H,23,24)
• InChIKey: YLKMWOJDBGDCDU-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 107.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.83
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-carboxylic acid?

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-carboxylic acid (CID 155339606) 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-carboxylic acid.

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-carboxylic acid?

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-carboxylic acid is Cn1c(=S)n(C)c(=O)n(-c2cc(C3=NOC(C)(C(=O)O)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-carboxylic acid?

The InChIKey is YLKMWOJDBGDCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O5S/c1-16(12(23)24)6-10(19-27-16)7-4-11(9(18)5-8(7)17)22-13(25)20(2)15(28)21(3)14(22)26/h4-5H,6H2,1-3H3,(H,23,24).

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-carboxylic acid?

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-carboxylic acid has a molecular weight of 428.83 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 155339606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).