[3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite

C27H22FN5O4S2 — CID 178101043

IUPAC[3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite
SMILESO=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4cccc(-c5ccccc5)c4)ns2)CCC3)C(=O)N1SF
InChIInChI=1S/C27H22FN5O4S2/c28-39-33-22(34)12-11-20(26(33)36)32-25(35)19-10-5-13-31(23(19)27(32)37)15-21-29-24(30-38-21)18-9-4-8-17(14-18)16-6-2-1-3-7-16/h1-4,6-9,14,20H,5,10-13,15H2
InChIKeyFAZLPEULIDGIIV-UHFFFAOYSA-N
MW563.64 g/mol
LogP4.14
Rot. Bonds6

About [3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite

[3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite (PubChem CID 178101043) has the molecular formula C27H22FN5O4S2 and a molecular weight of 563.64 g/mol. Its IUPAC name is [3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite
PubChem CID178101043
Molecular FormulaC27H22FN5O4S2
Molecular Weight563.64 g/mol
Exact Mass563.11
IUPAC Name[3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite
SMILESO=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4cccc(-c5ccccc5)c4)ns2)CCC3)C(=O)N1SF
InChIInChI=1S/C27H22FN5O4S2/c28-39-33-22(34)12-11-20(26(33)36)32-25(35)19-10-5-13-31(23(19)27(32)37)15-21-29-24(30-38-21)18-9-4-8-17(14-18)16-6-2-1-3-7-16/h1-4,6-9,14,20H,5,10-13,15H2
InChIKeyFAZLPEULIDGIIV-UHFFFAOYSA-N
XLogP4.14
TPSA103.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite?
The IUPAC name of [3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite (CID 178101043) is [3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite.
What is the SMILES notation for [3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite?
The canonical SMILES for [3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite is O=C1CCC(N2C(=O)C3=C(C2=O)N(Cc2nc(-c4cccc(-c5ccccc5)c4)ns2)CCC3)C(=O)N1SF.
What is the InChIKey of [3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite?
The InChIKey is FAZLPEULIDGIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O4S2/c28-39-33-22(34)12-11-20(26(33)36)32-25(35)19-10-5-13-31(23(19)27(32)37)15-21-29-24(30-38-21)18-9-4-8-17(14-18)16-6-2-1-3-7-16/h1-4,6-9,14,20H,5,10-13,15H2.
What are the key properties of [3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite?
[3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite has a molecular weight of 563.64 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5,7-dioxo-1-[[3-(3-phenylphenyl)-1,2,4-thiadiazol-5-yl]methyl]-3,4-dihydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-2,6-dioxopiperidin-1-yl] thiohypofluorite is sourced from PubChem (CID 178101043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).