6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C24H18FN5O2S — CID 23934024

IUPAC6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccnc1)c1cccc(F)c1
InChIInChI=1S/C24H18FN5O2S/c1-15(16-4-2-5-18(25)10-16)29-30-21(14-33-24(30)27-19-6-3-9-26-12-19)17-7-8-22-20(11-17)28-23(31)13-32-22/h2-12,14H,13H2,1H3,(H,28,31)/b27-24-,29-15?
InChIKeyWLECFMJDYSISIF-HADDNJEUSA-N
MW459.51 g/mol
LogP4.59
Rot. Bonds4

About 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23934024) has the molecular formula C24H18FN5O2S and a molecular weight of 459.51 g/mol. Its IUPAC name is 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23934024
Molecular FormulaC24H18FN5O2S
Molecular Weight459.51 g/mol
Exact Mass459.12
IUPAC Name6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccnc1)c1cccc(F)c1
InChIInChI=1S/C24H18FN5O2S/c1-15(16-4-2-5-18(25)10-16)29-30-21(14-33-24(30)27-19-6-3-9-26-12-19)17-7-8-22-20(11-17)28-23(31)13-32-22/h2-12,14H,13H2,1H3,(H,28,31)/b27-24-,29-15?
InChIKeyWLECFMJDYSISIF-HADDNJEUSA-N
XLogP4.59
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23768885
6-[2-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23965788
6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23818892
6-[2-pyridin-3-ylimino-3-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23737401
6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135769175
6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23791505
6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135551410
6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 23905787
6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135839023
6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 6030525
6-[3-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23794245
6-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23849754

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23934024) is 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccnc1)c1cccc(F)c1.
What is the InChIKey of 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WLECFMJDYSISIF-HADDNJEUSA-N. The full InChI is InChI=1S/C24H18FN5O2S/c1-15(16-4-2-5-18(25)10-16)29-30-21(14-33-24(30)27-19-6-3-9-26-12-19)17-7-8-22-20(11-17)28-23(31)13-32-22/h2-12,14H,13H2,1H3,(H,28,31)/b27-24-,29-15?.
What are the key properties of 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 459.51 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23934024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).