3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione

C18H21ClFN5O4S — CID 155339545

About 3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione

3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione (PubChem CID 155339545) has the molecular formula C18H21ClFN5O4S and a molecular weight of 457.92 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
• PubChem CID: 155339545
• Molecular Formula: C18H21ClFN5O4S
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.10
• IUPAC Name: 3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
• SMILES: CON=C(C)C1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)NO1
• InChI: InChI=1S/C18H21ClFN5O4S/c1-9(21-28-5)18(2)8-13(22-29-18)10-6-14(12(20)7-11(10)19)25-15(26)23(3)17(30)24(4)16(25)27/h6-7,13,22H,8H2,1-5H3
• InChIKey: URZCXLHGUAFVLP-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 91.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione?

The IUPAC name of 3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione (CID 155339545) is 3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione.

What is the SMILES notation for 3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione?

The canonical SMILES for 3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione is CON=C(C)C1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)NO1.

What is the InChIKey of 3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione?

The InChIKey is URZCXLHGUAFVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5O4S/c1-9(21-28-5)18(2)8-13(22-29-18)10-6-14(12(20)7-11(10)19)25-15(26)23(3)17(30)24(4)16(25)27/h6-7,13,22H,8H2,1-5H3.

What are the key properties of 3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione?

3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione has a molecular weight of 457.92 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-2-fluoro-5-[5-(N-methoxy-C-methylcarbonimidoyl)-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 155339545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).