1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid

C24H25F2NO4S — CID 146590553

IUPAC1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid
SMILESCC1=CC(C(=O)O)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1
InChIInChI=1S/C24H25F2NO4S/c1-15-12-24(13-15,23(28)29)19-11-20(25)18(10-21(19)26)14-27-16(2)8-9-22(32(27,30)31)17-6-4-3-5-7-17/h3-7,10-12,16,22H,8-9,13-14H2,1-2H3,(H,28,29)/t16-,22+,24?/m0/s1
InChIKeyZUQLUFSAOJCSRC-UJWKWBPRSA-N
MW461.53 g/mol
LogP4.69
Rot. Bonds5

About 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid

1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid (PubChem CID 146590553) has the molecular formula C24H25F2NO4S and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid
PubChem CID146590553
Molecular FormulaC24H25F2NO4S
Molecular Weight461.53 g/mol
Exact Mass461.15
IUPAC Name1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid
SMILESCC1=CC(C(=O)O)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1
InChIInChI=1S/C24H25F2NO4S/c1-15-12-24(13-15,23(28)29)19-11-20(25)18(10-21(19)26)14-27-16(2)8-9-22(32(27,30)31)17-6-4-3-5-7-17/h3-7,10-12,16,22H,8-9,13-14H2,1-2H3,(H,28,29)/t16-,22+,24?/m0/s1
InChIKeyZUQLUFSAOJCSRC-UJWKWBPRSA-N
XLogP4.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid with MolForge

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Related Compounds

7-(N-(4-tert-butylbenzyl)methylsulfonamido)heptanoic acid
CID 16048029
2-(4-(2-(N-(4-butylbenzyl)methylsulfonamido)ethyl)phenyl)acetic acid
CID 22246765
7-(N-(biphenyl-4-ylmethyl)methylsulfonamido)heptanoic acid
CID 22246983
3-(3-((N-(4-tert-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
CID 45271238
US9751873, Example 113
CID 118222938
US9751873, Example 119
CID 118222965
US9751873, Example 132
CID 118222990
US9751873, Example 108
CID 118222998
US9751873, Example 110
CID 118223046
US9751873, Example 143
CID 118223050
US9751873, Example 116
CID 118223056
US9751873, Example 118
CID 118223067

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid?
The IUPAC name of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid (CID 146590553) is 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid is CC1=CC(C(=O)O)(c2cc(F)c(CN3[C@@H](C)CC[C@H](c4ccccc4)S3(=O)=O)cc2F)C1.
What is the InChIKey of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid?
The InChIKey is ZUQLUFSAOJCSRC-UJWKWBPRSA-N. The full InChI is InChI=1S/C24H25F2NO4S/c1-15-12-24(13-15,23(28)29)19-11-20(25)18(10-21(19)26)14-27-16(2)8-9-22(32(27,30)31)17-6-4-3-5-7-17/h3-7,10-12,16,22H,8-9,13-14H2,1-2H3,(H,28,29)/t16-,22+,24?/m0/s1.
What are the key properties of 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid?
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid has a molecular weight of 461.53 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-methylcyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 146590553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).