3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione

C16H16ClFN4O4S — CID 155339549

IUPAC3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESCn1c(=S)n(C)c(=O)n(-c2cc(C3=NOC(C)(CO)C3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H16ClFN4O4S/c1-16(7-23)6-11(19-26-16)8-4-12(10(18)5-9(8)17)22-13(24)20(2)15(27)21(3)14(22)25/h4-5,23H,6-7H2,1-3H3
InChIKeyCKYZLFBZHUIGOW-UHFFFAOYSA-N
MW414.85 g/mol
LogP1.27
Rot. Bonds3

About 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-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-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione (PubChem CID 155339549) has the molecular formula C16H16ClFN4O4S and a molecular weight of 414.85 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-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-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
PubChem CID155339549
Molecular FormulaC16H16ClFN4O4S
Molecular Weight414.85 g/mol
Exact Mass414.06
IUPAC Name3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESCn1c(=S)n(C)c(=O)n(-c2cc(C3=NOC(C)(CO)C3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H16ClFN4O4S/c1-16(7-23)6-11(19-26-16)8-4-12(10(18)5-9(8)17)22-13(24)20(2)15(27)21(3)14(22)25/h4-5,23H,6-7H2,1-3H3
InChIKeyCKYZLFBZHUIGOW-UHFFFAOYSA-N
XLogP1.27
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-(hydroxymethyl)-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-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione (CID 155339549) is 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione is Cn1c(=S)n(C)c(=O)n(-c2cc(C3=NOC(C)(CO)C3)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione?
The InChIKey is CKYZLFBZHUIGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O4S/c1-16(7-23)6-11(19-26-16)8-4-12(10(18)5-9(8)17)22-13(24)20(2)15(27)21(3)14(22)25/h4-5,23H,6-7H2,1-3H3.
What are the key properties of 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-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-(hydroxymethyl)-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 414.85 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-[5-(hydroxymethyl)-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 155339549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).