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

C24H23N5O4S — CID 23847312

IUPAC6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cs/c(=N\C4CCCCC4)n3N=Cc3ccc([N+](=O)[O-])cc3)cc2N1
InChIInChI=1S/C24H23N5O4S/c30-23-14-33-22-11-8-17(12-20(22)27-23)21-15-34-24(26-18-4-2-1-3-5-18)28(21)25-13-16-6-9-19(10-7-16)29(31)32/h6-13,15,18H,1-5,14H2,(H,27,30)/b25-13?,26-24-
InChIKeyVGPSZIYJYLHRQA-BLYZZTRNSA-N
MW477.55 g/mol
LogP4.57
Rot. Bonds5

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

6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23847312) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23847312
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Name6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3cs/c(=N\C4CCCCC4)n3N=Cc3ccc([N+](=O)[O-])cc3)cc2N1
InChIInChI=1S/C24H23N5O4S/c30-23-14-33-22-11-8-17(12-20(22)27-23)21-15-34-24(26-18-4-2-1-3-5-18)28(21)25-13-16-6-9-19(10-7-16)29(31)32/h6-13,15,18H,1-5,14H2,(H,27,30)/b25-13?,26-24-
InChIKeyVGPSZIYJYLHRQA-BLYZZTRNSA-N
XLogP4.57
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23735324
6-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135814651
6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23939679
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-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2370050
6-[2-ethylimino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23913364
6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989812
6-[3-[[4-(dimethylamino)phenyl]methylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23878824
6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23910824
N-methyl-4-(4-nitrophenyl)-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-imine
CID 23850330
N-cyclohexyl-4-(3,4-dichlorophenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
CID 23852538
6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135814328

Frequently Asked Questions

What is the IUPAC name of 6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23847312) is 6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3cs/c(=N\C4CCCCC4)n3N=Cc3ccc([N+](=O)[O-])cc3)cc2N1.
What is the InChIKey of 6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VGPSZIYJYLHRQA-BLYZZTRNSA-N. The full InChI is InChI=1S/C24H23N5O4S/c30-23-14-33-22-11-8-17(12-20(22)27-23)21-15-34-24(26-18-4-2-1-3-5-18)28(21)25-13-16-6-9-19(10-7-16)29(31)32/h6-13,15,18H,1-5,14H2,(H,27,30)/b25-13?,26-24-.
What are the key properties of 6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 477.55 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23847312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).