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

C26H24BrN3O4S — CID 135666355

IUPAC6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1cc(/C=N\N=c2\scc(-c3cc4cc(Br)ccc4oc3=O)n2C2CCCCC2)ccc1O
InChIInChI=1S/C26H24BrN3O4S/c1-33-24-11-16(7-9-22(24)31)14-28-29-26-30(19-5-3-2-4-6-19)21(15-35-26)20-13-17-12-18(27)8-10-23(17)34-25(20)32/h7-15,19,31H,2-6H2,1H3/b28-14-,29-26+
InChIKeyBVLPPJQXSYFTTN-GXBOUPNVSA-N
MW554.47 g/mol
LogP6.24
Rot. Bonds5

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

6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 135666355) has the molecular formula C26H24BrN3O4S and a molecular weight of 554.47 g/mol. Its IUPAC name is 6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID135666355
Molecular FormulaC26H24BrN3O4S
Molecular Weight554.47 g/mol
Exact Mass553.07
IUPAC Name6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1cc(/C=N\N=c2\scc(-c3cc4cc(Br)ccc4oc3=O)n2C2CCCCC2)ccc1O
InChIInChI=1S/C26H24BrN3O4S/c1-33-24-11-16(7-9-22(24)31)14-28-29-26-30(19-5-3-2-4-6-19)21(15-35-26)20-13-17-12-18(27)8-10-23(17)34-25(20)32/h7-15,19,31H,2-6H2,1H3/b28-14-,29-26+
InChIKeyBVLPPJQXSYFTTN-GXBOUPNVSA-N
XLogP6.24
TPSA89.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.47
LogP ≤ 56.24
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-[(2Z)-3-cyclohexyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one
CID 135499637
(3Z)-5-bromo-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135615422
4-[(E)-[(Z)-[3-(4-hydroxyphenyl)-4-phenyl-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-2-methoxyphenol
CID 135841653
6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160436
5-bromo-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136843544
4-[[(1S)-1-cyclohexylethyl]iminomethyl]-2-methoxyphenol
CID 139637264
4-[[2-cyclohexylimino-4-(2,5-dimethoxyphenyl)-1,3-thiazol-3-yl]iminomethyl]-2-ethoxyphenol
CID 135822869
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-oxochromene-3-carboxamide
CID 135457356
6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904266
4-[(E)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 135849485
6-[3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135814328
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 136858153

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one (CID 135666355) is 6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one is COc1cc(/C=N\N=c2\scc(-c3cc4cc(Br)ccc4oc3=O)n2C2CCCCC2)ccc1O.
What is the InChIKey of 6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is BVLPPJQXSYFTTN-GXBOUPNVSA-N. The full InChI is InChI=1S/C26H24BrN3O4S/c1-33-24-11-16(7-9-22(24)31)14-28-29-26-30(19-5-3-2-4-6-19)21(15-35-26)20-13-17-12-18(27)8-10-23(17)34-25(20)32/h7-15,19,31H,2-6H2,1H3/b28-14-,29-26+.
What are the key properties of 6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one?
6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 554.47 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2E)-3-cyclohexyl-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 135666355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).