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

C26H22N4O4S — CID 135739864

IUPAC6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C)c1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(O)cc1O
InChIInChI=1S/C26H22N4O4S/c1-15-4-3-5-16(2)25(15)29-26-30(27-12-18-6-8-19(31)11-22(18)32)21(14-35-26)17-7-9-23-20(10-17)28-24(33)13-34-23/h3-12,14,31-32H,13H2,1-2H3,(H,28,33)/b27-12?,29-26-
InChIKeyBEGHVGFYBJETRA-MDHJXDJOSA-N
MW486.55 g/mol
LogP4.69
Rot. Bonds4

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

6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135739864) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID135739864
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(C)c1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(O)cc1O
InChIInChI=1S/C26H22N4O4S/c1-15-4-3-5-16(2)25(15)29-26-30(27-12-18-6-8-19(31)11-22(18)32)21(14-35-26)17-7-9-23-20(10-17)28-24(33)13-34-23/h3-12,14,31-32H,13H2,1-2H3,(H,28,33)/b27-12?,29-26-
InChIKeyBEGHVGFYBJETRA-MDHJXDJOSA-N
XLogP4.69
TPSA108.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135779418
6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135610280
6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135814651
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-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135847417
6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135700359
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-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135759249
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-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135605628
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-[2-(2,4-difluorophenyl)imino-3-(naphthalen-1-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23764226

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135739864) is 6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1cccc(C)c1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccc(O)cc1O.
What is the InChIKey of 6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BEGHVGFYBJETRA-MDHJXDJOSA-N. The full InChI is InChI=1S/C26H22N4O4S/c1-15-4-3-5-16(2)25(15)29-26-30(27-12-18-6-8-19(31)11-22(18)32)21(14-35-26)17-7-9-23-20(10-17)28-24(33)13-34-23/h3-12,14,31-32H,13H2,1-2H3,(H,28,33)/b27-12?,29-26-.
What are the key properties of 6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 486.55 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135739864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).