6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C24H26N4O2S — CID 23793452

IUPAC6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2N=CCC(C)C)c(C)c1
InChIInChI=1S/C24H26N4O2S/c1-15(2)9-10-25-28-21(18-6-8-22-20(12-18)26-23(29)13-30-22)14-31-24(28)27-19-7-5-16(3)11-17(19)4/h5-8,10-12,14-15H,9,13H2,1-4H3,(H,26,29)/b25-10?,27-24-
InChIKeyIFYFAWBDROBTKD-RQYOLZIASA-N
MW434.57 g/mol
LogP5.28
Rot. Bonds5

About 6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23793452) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23793452
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2N=CCC(C)C)c(C)c1
InChIInChI=1S/C24H26N4O2S/c1-15(2)9-10-25-28-21(18-6-8-22-20(12-18)26-23(29)13-30-22)14-31-24(28)27-19-7-5-16(3)11-17(19)4/h5-8,10-12,14-15H,9,13H2,1-4H3,(H,26,29)/b25-10?,27-24-
InChIKeyIFYFAWBDROBTKD-RQYOLZIASA-N
XLogP5.28
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-butan-2-yl-2-(2,4-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23848113
6-[2-(2,4-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135847417
6-[3-(cyclopentylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966223
6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135759249
6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23936636
6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23907076
6-[2-(2,3-dimethylphenyl)imino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23932224
6-[3-[(2-hydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135573752
6-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23764226
6-[2-propan-2-ylimino-3-(thiophen-2-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23761990
6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23908657
6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23732790

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23793452) is 6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2N=CCC(C)C)c(C)c1.
What is the InChIKey of 6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IFYFAWBDROBTKD-RQYOLZIASA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-15(2)9-10-25-28-21(18-6-8-22-20(12-18)26-23(29)13-30-22)14-31-24(28)27-19-7-5-16(3)11-17(19)4/h5-8,10-12,14-15H,9,13H2,1-4H3,(H,26,29)/b25-10?,27-24-.
What are the key properties of 6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 434.57 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23793452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).