6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C24H23FN4O3S — CID 23857312

IUPAC6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cs/c(=N\c4ccc(F)cc4)n3CCCN3CCCC3=O)cc2N1
InChIInChI=1S/C24H23FN4O3S/c25-17-5-7-18(8-6-17)26-24-29(12-2-11-28-10-1-3-23(28)31)20(15-33-24)16-4-9-21-19(13-16)27-22(30)14-32-21/h4-9,13,15H,1-3,10-12,14H2,(H,27,30)/b26-24-
InChIKeyRBIFZEQUBOUELJ-LCUIJRPUSA-N
MW466.54 g/mol
LogP3.93
Rot. Bonds6

About 6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23857312) has the molecular formula C24H23FN4O3S and a molecular weight of 466.54 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23857312
Molecular FormulaC24H23FN4O3S
Molecular Weight466.54 g/mol
Exact Mass466.15
IUPAC Name6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cs/c(=N\c4ccc(F)cc4)n3CCCN3CCCC3=O)cc2N1
InChIInChI=1S/C24H23FN4O3S/c25-17-5-7-18(8-6-17)26-24-29(12-2-11-28-10-1-3-23(28)31)20(15-33-24)16-4-9-21-19(13-16)27-22(30)14-32-21/h4-9,13,15H,1-3,10-12,14H2,(H,27,30)/b26-24-
InChIKeyRBIFZEQUBOUELJ-LCUIJRPUSA-N
XLogP3.93
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23857312) is 6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cs/c(=N\c4ccc(F)cc4)n3CCCN3CCCC3=O)cc2N1.
What is the InChIKey of 6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RBIFZEQUBOUELJ-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H23FN4O3S/c25-17-5-7-18(8-6-17)26-24-29(12-2-11-28-10-1-3-23(28)31)20(15-33-24)16-4-9-21-19(13-16)27-22(30)14-32-21/h4-9,13,15H,1-3,10-12,14H2,(H,27,30)/b26-24-.
What are the key properties of 6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 466.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23857312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).