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

C17H19ClFN5O4S — CID 155339557

IUPAC3-[4-chloro-2-fluoro-5-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESC/C(=N\O)C1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)NO1
InChIInChI=1S/C17H19ClFN5O4S/c1-8(20-27)17(2)7-12(21-28-17)9-5-13(11(19)6-10(9)18)24-14(25)22(3)16(29)23(4)15(24)26/h5-6,12,21,27H,7H2,1-4H3/b20-8+
InChIKeyTZFBGSADJCTIKN-DNTJNYDQSA-N
MW443.89 g/mol
LogP1.97
Rot. Bonds3

About 3-[4-chloro-2-fluoro-5-[5-[(E)-N-hydroxy-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-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione (PubChem CID 155339557) has the molecular formula C17H19ClFN5O4S and a molecular weight of 443.89 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-[5-[(E)-N-hydroxy-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 Name3-[4-chloro-2-fluoro-5-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
PubChem CID155339557
Molecular FormulaC17H19ClFN5O4S
Molecular Weight443.89 g/mol
Exact Mass443.08
IUPAC Name3-[4-chloro-2-fluoro-5-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione
SMILESC/C(=N\O)C1(C)CC(c2cc(-n3c(=O)n(C)c(=S)n(C)c3=O)c(F)cc2Cl)NO1
InChIInChI=1S/C17H19ClFN5O4S/c1-8(20-27)17(2)7-12(21-28-17)9-5-13(11(19)6-10(9)18)24-14(25)22(3)16(29)23(4)15(24)26/h5-6,12,21,27H,7H2,1-4H3/b20-8+
InChIKeyTZFBGSADJCTIKN-DNTJNYDQSA-N
XLogP1.97
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-hydroxy-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-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione (CID 155339557) is 3-[4-chloro-2-fluoro-5-[5-[(E)-N-hydroxy-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-[(E)-N-hydroxy-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-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methyl-1,2-oxazolidin-3-yl]phenyl]-1,5-dimethyl-6-sulfanylidene-1,3,5-triazinane-2,4-dione is C/C(=N\O)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-hydroxy-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 TZFBGSADJCTIKN-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H19ClFN5O4S/c1-8(20-27)17(2)7-12(21-28-17)9-5-13(11(19)6-10(9)18)24-14(25)22(3)16(29)23(4)15(24)26/h5-6,12,21,27H,7H2,1-4H3/b20-8+.
What are the key properties of 3-[4-chloro-2-fluoro-5-[5-[(E)-N-hydroxy-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-[(E)-N-hydroxy-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 443.89 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 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-hydroxy-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 155339557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).