2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide

C26H28F2N4O5S — CID 89221422

IUPAC2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide
SMILESC=C(F)/C=C(F)\C=C\[C@H]1CS(=O)C(C)(C)C(=O)N1CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C
InChIInChI=1S/C26H28F2N4O5S/c1-15(27)9-18(28)6-8-20-14-38(37)25(2,3)23(35)32(20)13-21(33)29-19-7-5-16-11-26(12-17(16)10-19)22(34)30-24(36)31(26)4/h5-10,20H,1,11-14H2,2-4H3,(H,29,33)(H,30,34,36)/b8-6+,18-9+/t20-,26-,38?/m0/s1
InChIKeyFEGWYIFECZZPMV-VHVCSXDMSA-N
MW546.60 g/mol
LogP2.28
Rot. Bonds6

About 2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide

2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide (PubChem CID 89221422) has the molecular formula C26H28F2N4O5S and a molecular weight of 546.60 g/mol. Its IUPAC name is 2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide.

Molecular Properties

Compound Name2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide
PubChem CID89221422
Molecular FormulaC26H28F2N4O5S
Molecular Weight546.60 g/mol
Exact Mass546.17
IUPAC Name2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide
SMILESC=C(F)/C=C(F)\C=C\[C@H]1CS(=O)C(C)(C)C(=O)N1CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C
InChIInChI=1S/C26H28F2N4O5S/c1-15(27)9-18(28)6-8-20-14-38(37)25(2,3)23(35)32(20)13-21(33)29-19-7-5-16-11-26(12-17(16)10-19)22(34)30-24(36)31(26)4/h5-10,20H,1,11-14H2,2-4H3,(H,29,33)(H,30,34,36)/b8-6+,18-9+/t20-,26-,38?/m0/s1
InChIKeyFEGWYIFECZZPMV-VHVCSXDMSA-N
XLogP2.28
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide?
The IUPAC name of 2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide (CID 89221422) is 2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide.
What is the SMILES notation for 2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide?
The canonical SMILES for 2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide is C=C(F)/C=C(F)\C=C\[C@H]1CS(=O)C(C)(C)C(=O)N1CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C.
What is the InChIKey of 2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide?
The InChIKey is FEGWYIFECZZPMV-VHVCSXDMSA-N. The full InChI is InChI=1S/C26H28F2N4O5S/c1-15(27)9-18(28)6-8-20-14-38(37)25(2,3)23(35)32(20)13-21(33)29-19-7-5-16-11-26(12-17(16)10-19)22(34)30-24(36)31(26)4/h5-10,20H,1,11-14H2,2-4H3,(H,29,33)(H,30,34,36)/b8-6+,18-9+/t20-,26-,38?/m0/s1.
What are the key properties of 2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide?
2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide has a molecular weight of 546.60 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-[(1E,3E)-3,5-difluorohexa-1,3,5-trienyl]-2,2-dimethyl-1,3-dioxo-1,4-thiazinan-4-yl]-N-[(2S)-1'-methyl-2',4'-dioxospiro[1,3-dihydroindene-2,5'-imidazolidine]-5-yl]acetamide is sourced from PubChem (CID 89221422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).