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

C20H19F2NO3S — CID 118227323

IUPAC(3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(CCO)cc1F
InChIInChI=1S/C20H19F2NO3S/c1-12-18(25)19(26)20(13-5-3-2-4-6-13)27-23(12)11-15-10-16(21)14(7-8-24)9-17(15)22/h2-6,9-10,12,20,24H,7-8,11H2,1H3/t12-,20+/m0/s1
InChIKeyJIDPIFUQRQPDNE-FKIZINRSSA-N
MW391.44 g/mol
LogP3.23
Rot. Bonds5

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

(3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione (PubChem CID 118227323) has the molecular formula C20H19F2NO3S and a molecular weight of 391.44 g/mol. Its IUPAC name is (3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione.

Molecular Properties

Compound Name(3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
PubChem CID118227323
Molecular FormulaC20H19F2NO3S
Molecular Weight391.44 g/mol
Exact Mass391.11
IUPAC Name(3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
SMILESC[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(CCO)cc1F
InChIInChI=1S/C20H19F2NO3S/c1-12-18(25)19(26)20(13-5-3-2-4-6-13)27-23(12)11-15-10-16(21)14(7-8-24)9-17(15)22/h2-6,9-10,12,20,24H,7-8,11H2,1H3/t12-,20+/m0/s1
InChIKeyJIDPIFUQRQPDNE-FKIZINRSSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The IUPAC name of (3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione (CID 118227323) is (3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione.
What is the SMILES notation for (3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The canonical SMILES for (3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione is C[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)SN1Cc1cc(F)c(CCO)cc1F.
What is the InChIKey of (3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
The InChIKey is JIDPIFUQRQPDNE-FKIZINRSSA-N. The full InChI is InChI=1S/C20H19F2NO3S/c1-12-18(25)19(26)20(13-5-3-2-4-6-13)27-23(12)11-15-10-16(21)14(7-8-24)9-17(15)22/h2-6,9-10,12,20,24H,7-8,11H2,1H3/t12-,20+/m0/s1.
What are the key properties of (3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione?
(3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione has a molecular weight of 391.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-[[2,5-difluoro-4-(2-hydroxyethyl)phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione is sourced from PubChem (CID 118227323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).