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

C21H18F2N4O3S — CID 137123648

IUPAC(3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(Cc2n[nH]c(=O)[nH]2)cc1F
InChIInChI=1S/C21H18F2N4O3S/c1-11-18(28)19(29)20(12-5-3-2-4-6-12)31-27(11)10-14-8-15(22)13(7-16(14)23)9-17-24-21(30)26-25-17/h2-8,11,20H,9-10H2,1H3,(H2,24,25,26,30)/t11-,20+/m0/s1
InChIKeyMXQKZUHTRWWFAK-PRWKNARSSA-N
MW444.46 g/mol
LogP2.70
Rot. Bonds5

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

(3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione (PubChem CID 137123648) has the molecular formula C21H18F2N4O3S and a molecular weight of 444.46 g/mol. Its IUPAC name is (3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione.

Molecular Properties

Compound Name(3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
PubChem CID137123648
Molecular FormulaC21H18F2N4O3S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC Name(3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(Cc2n[nH]c(=O)[nH]2)cc1F
InChIInChI=1S/C21H18F2N4O3S/c1-11-18(28)19(29)20(12-5-3-2-4-6-12)31-27(11)10-14-8-15(22)13(7-16(14)23)9-17-24-21(30)26-25-17/h2-8,11,20H,9-10H2,1H3,(H2,24,25,26,30)/t11-,20+/m0/s1
InChIKeyMXQKZUHTRWWFAK-PRWKNARSSA-N
XLogP2.70
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

(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
3-[1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137035271
(3S,6S)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
CID 137123647
3-[[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137123649
3-[1-[2,5-difluoro-4-[[(6R)-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 147216336

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione (CID 137123648) is (3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione.
What is the SMILES notation for (3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The canonical SMILES for (3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione is C[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(Cc2n[nH]c(=O)[nH]2)cc1F.
What is the InChIKey of (3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The InChIKey is MXQKZUHTRWWFAK-PRWKNARSSA-N. The full InChI is InChI=1S/C21H18F2N4O3S/c1-11-18(28)19(29)20(12-5-3-2-4-6-12)31-27(11)10-14-8-15(22)13(7-16(14)23)9-17-24-21(30)26-25-17/h2-8,11,20H,9-10H2,1H3,(H2,24,25,26,30)/t11-,20+/m0/s1.
What are the key properties of (3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
(3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione has a molecular weight of 444.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[2,5-difluoro-4-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione is sourced from PubChem (CID 137123648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).