(3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione

C21H21F2NO2S — CID 118227341

IUPAC(3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESCC(C)c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F
InChIInChI=1S/C21H21F2NO2S/c1-12(2)16-10-17(22)15(9-18(16)23)11-24-13(3)19(25)20(26)21(27-24)14-7-5-4-6-8-14/h4-10,12-13,21H,11H2,1-3H3/t13-,21+/m0/s1
InChIKeyIQZCJKBSLGHSRI-YEJXKQKISA-N
MW389.47 g/mol
LogP4.82
Rot. Bonds4

About (3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione

(3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione (PubChem CID 118227341) has the molecular formula C21H21F2NO2S and a molecular weight of 389.47 g/mol. Its IUPAC name is (3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione.

Molecular Properties

Compound Name(3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione
PubChem CID118227341
Molecular FormulaC21H21F2NO2S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name(3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESCC(C)c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F
InChIInChI=1S/C21H21F2NO2S/c1-12(2)16-10-17(22)15(9-18(16)23)11-24-13(3)19(25)20(26)21(27-24)14-7-5-4-6-8-14/h4-10,12-13,21H,11H2,1-3H3/t13-,21+/m0/s1
InChIKeyIQZCJKBSLGHSRI-YEJXKQKISA-N
XLogP4.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze (3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione with MolForge

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Related Compounds

US9751873, Example 115
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CID 11793206
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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The IUPAC name of (3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione (CID 118227341) is (3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione.
What is the SMILES notation for (3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The canonical SMILES for (3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione is CC(C)c1cc(F)c(CN2S[C@H](c3ccccc3)C(=O)C(=O)[C@@H]2C)cc1F.
What is the InChIKey of (3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The InChIKey is IQZCJKBSLGHSRI-YEJXKQKISA-N. The full InChI is InChI=1S/C21H21F2NO2S/c1-12(2)16-10-17(22)15(9-18(16)23)11-24-13(3)19(25)20(26)21(27-24)14-7-5-4-6-8-14/h4-10,12-13,21H,11H2,1-3H3/t13-,21+/m0/s1.
What are the key properties of (3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
(3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione has a molecular weight of 389.47 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[(2,5-difluoro-4-propan-2-ylphenyl)methyl]-3-methyl-6-phenylthiazinane-4,5-dione is sourced from PubChem (CID 118227341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).