(3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione

C23H22F2N4O3S — CID 121414919

IUPAC(3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESCC(c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F)n1cnc(=O)n1C
InChIInChI=1S/C23H22F2N4O3S/c1-13(28-12-26-23(32)27(28)3)17-10-18(24)16(9-19(17)25)11-29-14(2)20(30)21(31)22(33-29)15-7-5-4-6-8-15/h4-10,12-14,22H,11H2,1-3H3/t13?,14-,22+/m0/s1
InChIKeyMEDYQKZIWMLDPT-ONJCSVGOSA-N
MW472.52 g/mol
LogP3.20
Rot. Bonds5

About (3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione

(3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione (PubChem CID 121414919) has the molecular formula C23H22F2N4O3S and a molecular weight of 472.52 g/mol. Its IUPAC name is (3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione.

Molecular Properties

Compound Name(3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
PubChem CID121414919
Molecular FormulaC23H22F2N4O3S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name(3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESCC(c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F)n1cnc(=O)n1C
InChIInChI=1S/C23H22F2N4O3S/c1-13(28-12-26-23(32)27(28)3)17-10-18(24)16(9-19(17)25)11-29-14(2)20(30)21(31)22(33-29)15-7-5-4-6-8-15/h4-10,12-14,22H,11H2,1-3H3/t13?,14-,22+/m0/s1
InChIKeyMEDYQKZIWMLDPT-ONJCSVGOSA-N
XLogP3.20
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione (CID 121414919) is (3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione.
What is the SMILES notation for (3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The canonical SMILES for (3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione is CC(c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F)n1cnc(=O)n1C.
What is the InChIKey of (3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The InChIKey is MEDYQKZIWMLDPT-ONJCSVGOSA-N. The full InChI is InChI=1S/C23H22F2N4O3S/c1-13(28-12-26-23(32)27(28)3)17-10-18(24)16(9-19(17)25)11-29-14(2)20(30)21(31)22(33-29)15-7-5-4-6-8-15/h4-10,12-14,22H,11H2,1-3H3/t13?,14-,22+/m0/s1.
What are the key properties of (3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
(3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione has a molecular weight of 472.52 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[2,5-difluoro-4-[1-(2-methyl-3-oxo-1,2,4-triazol-1-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione is sourced from PubChem (CID 121414919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).