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

C24H24N4O4S — CID 135814651

IUPAC6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cs/c(=N\C4CCCCC4)n3N=Cc3ccc(O)cc3O)cc2N1
InChIInChI=1S/C24H24N4O4S/c29-18-8-6-16(21(30)11-18)12-25-28-20(14-33-24(28)26-17-4-2-1-3-5-17)15-7-9-22-19(10-15)27-23(31)13-32-22/h6-12,14,17,29-30H,1-5,13H2,(H,27,31)/b25-12?,26-24-
InChIKeyBAPMSOOMOSNRCQ-AUTSRRLZSA-N
MW464.55 g/mol
LogP4.07
Rot. Bonds4

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

6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 135814651) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID135814651
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cs/c(=N\C4CCCCC4)n3N=Cc3ccc(O)cc3O)cc2N1
InChIInChI=1S/C24H24N4O4S/c29-18-8-6-16(21(30)11-18)12-25-28-20(14-33-24(28)26-17-4-2-1-3-5-17)15-7-9-22-19(10-15)27-23(31)13-32-22/h6-12,14,17,29-30H,1-5,13H2,(H,27,31)/b25-12?,26-24-
InChIKeyBAPMSOOMOSNRCQ-AUTSRRLZSA-N
XLogP4.07
TPSA108.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.07
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-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135610280
6-[3-[(2,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135739864
6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23735324
6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23847312
6-[3-[(2-hydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135573752
6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23939679
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-(2,6-dimethylphenyl)imino-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135779418
6-[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135605628
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-[(3,4-dihydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135839078
6-[3-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135769175

Frequently Asked Questions

What is the IUPAC name of 6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 135814651) is 6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cs/c(=N\C4CCCCC4)n3N=Cc3ccc(O)cc3O)cc2N1.
What is the InChIKey of 6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BAPMSOOMOSNRCQ-AUTSRRLZSA-N. The full InChI is InChI=1S/C24H24N4O4S/c29-18-8-6-16(21(30)11-18)12-25-28-20(14-33-24(28)26-17-4-2-1-3-5-17)15-7-9-22-19(10-15)27-23(31)13-32-22/h6-12,14,17,29-30H,1-5,13H2,(H,27,31)/b25-12?,26-24-.
What are the key properties of 6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 464.55 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 135814651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).