2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide

C21H21F2N3O3S — CID 121414893

IUPAC2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide
SMILESCC(C(=O)NN)c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F
InChIInChI=1S/C21H21F2N3O3S/c1-11(21(29)25-24)15-9-16(22)14(8-17(15)23)10-26-12(2)18(27)19(28)20(30-26)13-6-4-3-5-7-13/h3-9,11-12,20H,10,24H2,1-2H3,(H,25,29)/t11?,12-,20+/m0/s1
InChIKeyTXIDXKRBUNUTPX-WPXPIIBDSA-N
MW433.48 g/mol
LogP2.79
Rot. Bonds5

About 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide (PubChem CID 121414893) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide.

Molecular Properties

Compound Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide
PubChem CID121414893
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC Name2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide
SMILESCC(C(=O)NN)c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F
InChIInChI=1S/C21H21F2N3O3S/c1-11(21(29)25-24)15-9-16(22)14(8-17(15)23)10-26-12(2)18(27)19(28)20(30-26)13-6-4-3-5-7-13/h3-9,11-12,20H,10,24H2,1-2H3,(H,25,29)/t11?,12-,20+/m0/s1
InChIKeyTXIDXKRBUNUTPX-WPXPIIBDSA-N
XLogP2.79
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US9751873, Example 115
CID 118223101
(3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione
CID 118227341
2-[2,5-Difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]propanehydrazide
CID 121414894
4-[2,5-difluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-hydroxy-3-oxopentanamide
CID 121414938
2-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-2-methylpropanehydrazide
CID 121432460
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]acetohydrazide
CID 121432472
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide
CID 121432483
[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoyl-methylamino]urea
CID 121432508
[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]urea
CID 121432522
1-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanoylamino]-1-methylurea
CID 121432525
4-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-N-hydroxy-3-oxopentanamide
CID 121432557
2-[2,5-Difluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]acetamide
CID 123888464

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide?
The IUPAC name of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide (CID 121414893) is 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide.
What is the SMILES notation for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide?
The canonical SMILES for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide is CC(C(=O)NN)c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F.
What is the InChIKey of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide?
The InChIKey is TXIDXKRBUNUTPX-WPXPIIBDSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-11(21(29)25-24)15-9-16(22)14(8-17(15)23)10-26-12(2)18(27)19(28)20(30-26)13-6-4-3-5-7-13/h3-9,11-12,20H,10,24H2,1-2H3,(H,25,29)/t11?,12-,20+/m0/s1.
What are the key properties of 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide?
2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide has a molecular weight of 433.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propanehydrazide is sourced from PubChem (CID 121414893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).