5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one

C26H30F2N4O4S — CID 137102012

IUPAC5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(c3nn(C)c(=O)[nH]3)CC(C)(O)C2)cc1F
InChIInChI=1S/C26H30F2N4O4S/c1-16-9-10-22(17-7-5-4-6-8-17)37(35,36)32(16)13-18-11-21(28)19(12-20(18)27)26(14-25(2,34)15-26)23-29-24(33)31(3)30-23/h4-8,11-12,16,22,34H,9-10,13-15H2,1-3H3,(H,29,30,33)/t16-,22+,25?,26?/m0/s1
InChIKeyRZLGKCVILOVDIG-NPYJTZCWSA-N
MW532.61 g/mol
LogP3.27
Rot. Bonds5

About 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 137102012) has the molecular formula C26H30F2N4O4S and a molecular weight of 532.61 g/mol. Its IUPAC name is 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID137102012
Molecular FormulaC26H30F2N4O4S
Molecular Weight532.61 g/mol
Exact Mass532.20
IUPAC Name5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(c3nn(C)c(=O)[nH]3)CC(C)(O)C2)cc1F
InChIInChI=1S/C26H30F2N4O4S/c1-16-9-10-22(17-7-5-4-6-8-17)37(35,36)32(16)13-18-11-21(28)19(12-20(18)27)26(14-25(2,34)15-26)23-29-24(33)31(3)30-23/h4-8,11-12,16,22,34H,9-10,13-15H2,1-3H3,(H,29,30,33)/t16-,22+,25?,26?/m0/s1
InChIKeyRZLGKCVILOVDIG-NPYJTZCWSA-N
XLogP3.27
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 137102012) is 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(c3nn(C)c(=O)[nH]3)CC(C)(O)C2)cc1F.
What is the InChIKey of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is RZLGKCVILOVDIG-NPYJTZCWSA-N. The full InChI is InChI=1S/C26H30F2N4O4S/c1-16-9-10-22(17-7-5-4-6-8-17)37(35,36)32(16)13-18-11-21(28)19(12-20(18)27)26(14-25(2,34)15-26)23-29-24(33)31(3)30-23/h4-8,11-12,16,22,34H,9-10,13-15H2,1-3H3,(H,29,30,33)/t16-,22+,25?,26?/m0/s1.
What are the key properties of 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 532.61 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-hydroxy-3-methylcyclobutyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 137102012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).