6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C26H22N4O3S — CID 135692934

IUPAC6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\Cc1ccccc1)c1ccccc1O
InChIInChI=1S/C26H22N4O3S/c1-17(20-9-5-6-10-23(20)31)29-30-22(16-34-26(30)27-14-18-7-3-2-4-8-18)19-11-12-24-21(13-19)28-25(32)15-33-24/h2-13,16,31H,14-15H2,1H3,(H,28,32)/b27-26-,29-17?
InChIKeyXDLGSMUFJSHZAQ-PIYHKZTQSA-N
MW470.55 g/mol
LogP4.63
Rot. Bonds5

About 6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135692934) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID135692934
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\Cc1ccccc1)c1ccccc1O
InChIInChI=1S/C26H22N4O3S/c1-17(20-9-5-6-10-23(20)31)29-30-22(16-34-26(30)27-14-18-7-3-2-4-8-18)19-11-12-24-21(13-19)28-25(32)15-33-24/h2-13,16,31H,14-15H2,1H3,(H,28,32)/b27-26-,29-17?
InChIKeyXDLGSMUFJSHZAQ-PIYHKZTQSA-N
XLogP4.63
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135551307
6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23791505
6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23818892
6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23910824
6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23931899
6-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imino-3-[1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135625663
6-[2-ethylimino-3-[1-(4-hydroxyphenyl)propylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135856215
6-[3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135681242
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
6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2998954
6-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23878824
6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23934414

Frequently Asked Questions

What is the IUPAC name of 6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135692934) is 6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC(=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\Cc1ccccc1)c1ccccc1O.
What is the InChIKey of 6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XDLGSMUFJSHZAQ-PIYHKZTQSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-17(20-9-5-6-10-23(20)31)29-30-22(16-34-26(30)27-14-18-7-3-2-4-8-18)19-11-12-24-21(13-19)28-25(32)15-33-24/h2-13,16,31H,14-15H2,1H3,(H,28,32)/b27-26-,29-17?.
What are the key properties of 6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 470.55 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135692934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).