4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid

C24H24FNO5S — CID 118225249

IUPAC4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid
SMILESCC1C(=O)C(=O)C(c2ccccc2)SN1Cc1ccc(C2(C(=O)O)CCOCC2)cc1F
InChIInChI=1S/C24H24FNO5S/c1-15-20(27)21(28)22(16-5-3-2-4-6-16)32-26(15)14-17-7-8-18(13-19(17)25)24(23(29)30)9-11-31-12-10-24/h2-8,13,15,22H,9-12,14H2,1H3,(H,29,30)
InChIKeyQUFWCBPLNYWVCA-UHFFFAOYSA-N
MW457.52 g/mol
LogP3.69
Rot. Bonds5

About 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid

4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid (PubChem CID 118225249) has the molecular formula C24H24FNO5S and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid
PubChem CID118225249
Molecular FormulaC24H24FNO5S
Molecular Weight457.52 g/mol
Exact Mass457.14
IUPAC Name4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid
SMILESCC1C(=O)C(=O)C(c2ccccc2)SN1Cc1ccc(C2(C(=O)O)CCOCC2)cc1F
InChIInChI=1S/C24H24FNO5S/c1-15-20(27)21(28)22(16-5-3-2-4-6-16)32-26(15)14-17-7-8-18(13-19(17)25)24(23(29)30)9-11-31-12-10-24/h2-8,13,15,22H,9-12,14H2,1H3,(H,29,30)
InChIKeyQUFWCBPLNYWVCA-UHFFFAOYSA-N
XLogP3.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
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

2-[2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-yloxy]acetamide
CID 118227331
methyl 4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxylate
CID 118232533
N-ethyl-4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxane-4-carboxamide
CID 139542406
(3S,6R)-2-[[2,5-difluoro-4-[1-(2-oxo-1,3-oxazolidin-5-yl)ethyl]phenyl]methyl]-3-methyl-6-phenylthiazinane-4,5-dione
CID 121414909
2-[4-[3-fluoro-4-[[(3S)-3-methyl-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
CID 139542286
4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]-N-propyloxane-4-carboxamide
CID 123199015
2-[4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-yl]acetamide
CID 123725565
(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
1-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117444331
[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methylcarbamic acid
CID 118232489
4-[3-fluoro-4-[(3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxan-4-amine
CID 123437580
2-[[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methoxy]acetic acid
CID 139528831

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid (CID 118225249) is 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid is CC1C(=O)C(=O)C(c2ccccc2)SN1Cc1ccc(C2(C(=O)O)CCOCC2)cc1F.
What is the InChIKey of 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid?
The InChIKey is QUFWCBPLNYWVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO5S/c1-15-20(27)21(28)22(16-5-3-2-4-6-16)32-26(15)14-17-7-8-18(13-19(17)25)24(23(29)30)9-11-31-12-10-24/h2-8,13,15,22H,9-12,14H2,1H3,(H,29,30).
What are the key properties of 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid?
4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid has a molecular weight of 457.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[(3-methyl-4,5-dioxo-6-phenylthiazinan-2-yl)methyl]phenyl]oxane-4-carboxylic acid is sourced from PubChem (CID 118225249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).