6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one

C27H26BrN3O4S — CID 135499637

IUPAC6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one
SMILESCCOc1cc(/C=N/N=c2\scc(-c3cc4cc(Br)ccc4oc3=O)n2C2CCCCC2)ccc1O
InChIInChI=1S/C27H26BrN3O4S/c1-2-34-25-12-17(8-10-23(25)32)15-29-30-27-31(20-6-4-3-5-7-20)22(16-36-27)21-14-18-13-19(28)9-11-24(18)35-26(21)33/h8-16,20,32H,2-7H2,1H3/b29-15+,30-27-
InChIKeyJSGDUBHXROLLBN-DZNKZYFNSA-N
MW568.49 g/mol
LogP6.63
Rot. Bonds6

About 6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one

6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 135499637) has the molecular formula C27H26BrN3O4S and a molecular weight of 568.49 g/mol. Its IUPAC name is 6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID135499637
Molecular FormulaC27H26BrN3O4S
Molecular Weight568.49 g/mol
Exact Mass567.08
IUPAC Name6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one
SMILESCCOc1cc(/C=N/N=c2\scc(-c3cc4cc(Br)ccc4oc3=O)n2C2CCCCC2)ccc1O
InChIInChI=1S/C27H26BrN3O4S/c1-2-34-25-12-17(8-10-23(25)32)15-29-30-27-31(20-6-4-3-5-7-20)22(16-36-27)21-14-18-13-19(28)9-11-24(18)35-26(21)33/h8-16,20,32H,2-7H2,1H3/b29-15+,30-27-
InChIKeyJSGDUBHXROLLBN-DZNKZYFNSA-N
XLogP6.63
TPSA89.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.49
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one
CID 135666355
2-ethoxy-4-[(Z)-[(Z)-(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 136911199
4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
CID 135822869
2-ethoxy-4-[(Z)-hydroxyiminomethyl]phenol
CID 135832909
2-ethoxy-4-[(2-ethylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]phenol
CID 135618841
(5E)-3-cyclohexyl-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202314
4-[(E)-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 136928188
4-bromo-N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 1249575
(1R,2S,6S,7R)-4-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829045
N-cycloheptyl-N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 4678168
N-cycloheptyl-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]oxamide
CID 135607606
2-(cyclohexylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137094323

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one (CID 135499637) is 6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one is CCOc1cc(/C=N/N=c2\scc(-c3cc4cc(Br)ccc4oc3=O)n2C2CCCCC2)ccc1O.
What is the InChIKey of 6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is JSGDUBHXROLLBN-DZNKZYFNSA-N. The full InChI is InChI=1S/C27H26BrN3O4S/c1-2-34-25-12-17(8-10-23(25)32)15-29-30-27-31(20-6-4-3-5-7-20)22(16-36-27)21-14-18-13-19(28)9-11-24(18)35-26(21)33/h8-16,20,32H,2-7H2,1H3/b29-15+,30-27-.
What are the key properties of 6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one?
6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 568.49 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 135499637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).