6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C25H21N5O2S — CID 23768885

IUPAC6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccc(C)c1)c1cccnc1
InChIInChI=1S/C25H21N5O2S/c1-16-5-3-7-20(11-16)27-25-30(29-17(2)19-6-4-10-26-13-19)22(15-33-25)18-8-9-23-21(12-18)28-24(31)14-32-23/h3-13,15H,14H2,1-2H3,(H,28,31)/b27-25-,29-17?
InChIKeyIIZLKVWLXQFWNE-AYCGGLHLSA-N
MW455.54 g/mol
LogP4.76
Rot. Bonds4

About 6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23768885) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is 6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23768885
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccc(C)c1)c1cccnc1
InChIInChI=1S/C25H21N5O2S/c1-16-5-3-7-20(11-16)27-25-30(29-17(2)19-6-4-10-26-13-19)22(15-33-25)18-8-9-23-21(12-18)28-24(31)14-32-23/h3-13,15H,14H2,1-2H3,(H,28,31)/b27-25-,29-17?
InChIKeyIIZLKVWLXQFWNE-AYCGGLHLSA-N
XLogP4.76
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.76
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-(3,4-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-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23934024
6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23791505
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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135401311
6-(3-pentan-2-yl-2-pyridin-3-ylimino-1,3-thiazol-4-yl)-4H-1,4-benzoxazin-3-one
CID 23905787
6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23789928
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-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23851429
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-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135551410
6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23818892

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23768885) is 6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1cccc(C)c1)c1cccnc1.
What is the InChIKey of 6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IIZLKVWLXQFWNE-AYCGGLHLSA-N. The full InChI is InChI=1S/C25H21N5O2S/c1-16-5-3-7-20(11-16)27-25-30(29-17(2)19-6-4-10-26-13-19)22(15-33-25)18-8-9-23-21(12-18)28-24(31)14-32-23/h3-13,15H,14H2,1-2H3,(H,28,31)/b27-25-,29-17?.
What are the key properties of 6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 455.54 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methylphenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23768885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).