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

C18H19ClFN5O4S — CID 155353861

IUPAC3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESCO/N=C(\C)C1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H19ClFN5O4S/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/h6-7H,8H2,1-5H3/b21-9+
InChIKeyPFFAUSWYHHJEJJ-ZVBGSRNCSA-N
MW455.90 g/mol
LogP2.30
Rot. Bonds4

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

3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione (PubChem CID 155353861) has the molecular formula C18H19ClFN5O4S and a molecular weight of 455.90 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
PubChem CID155353861
Molecular FormulaC18H19ClFN5O4S
Molecular Weight455.90 g/mol
Exact Mass455.08
IUPAC Name3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESCO/N=C(\C)C1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)=NO1
InChIInChI=1S/C18H19ClFN5O4S/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/h6-7H,8H2,1-5H3/b21-9+
InChIKeyPFFAUSWYHHJEJJ-ZVBGSRNCSA-N
XLogP2.30
TPSA92.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-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-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione (CID 155353861) is 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-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-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-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-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione is CO/N=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-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The InChIKey is PFFAUSWYHHJEJJ-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H19ClFN5O4S/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/h6-7H,8H2,1-5H3/b21-9+.
What are the key properties of 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione has a molecular weight of 455.90 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-[5-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 155353861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).