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

C17H17ClFN5O6S2 — CID 155339548

About 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

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 (PubChem CID 155339548) has the molecular formula C17H17ClFN5O6S2 and a molecular weight of 505.94 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-N-methylsulfonyl-4H-1,2-oxazole-5-carboxamide.

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-N-methylsulfonyl-4H-1,2-oxazole-5-carboxamide
• PubChem CID: 155339548
• Molecular Formula: C17H17ClFN5O6S2
• Molecular Weight: 505.94 g/mol
• Exact Mass: 505.03
• IUPAC Name: 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
• SMILES: Cn1c(=S)n(C)c(=O)n(-c2cc(C3=NOC(C)(C(=O)NS(C)(=O)=O)C3)c(Cl)cc2F)c1=O
• InChI: InChI=1S/C17H17ClFN5O6S2/c1-17(13(25)21-32(4,28)29)7-11(20-30-17)8-5-12(10(19)6-9(8)18)24-14(26)22(2)16(31)23(3)15(24)27/h5-6H,7H2,1-4H3,(H,21,25)
• InChIKey: RFSXDIUWKKQTID-UHFFFAOYSA-N
• XLogP: 0.36
• TPSA: 133.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.94
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-N-methylsulfonyl-4H-1,2-oxazole-5-carboxamide?

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-N-methylsulfonyl-4H-1,2-oxazole-5-carboxamide (CID 155339548) is 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.

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-N-methylsulfonyl-4H-1,2-oxazole-5-carboxamide?

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-N-methylsulfonyl-4H-1,2-oxazole-5-carboxamide is Cn1c(=S)n(C)c(=O)n(-c2cc(C3=NOC(C)(C(=O)NS(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-N-methylsulfonyl-4H-1,2-oxazole-5-carboxamide?

The InChIKey is RFSXDIUWKKQTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O6S2/c1-17(13(25)21-32(4,28)29)7-11(20-30-17)8-5-12(10(19)6-9(8)18)24-14(26)22(2)16(31)23(3)15(24)27/h5-6H,7H2,1-4H3,(H,21,25).

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-N-methylsulfonyl-4H-1,2-oxazole-5-carboxamide?

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 has a molecular weight of 505.94 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 11 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-N-methylsulfonyl-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 155339548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).