(2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one

C21H16BrN3O5S — CID 135894449

IUPAC(2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCOc1c(/C=N/N=C2\SCC(=O)N2c2ccccc2)c(O)c(Br)c2oc(C)cc(=O)c12
InChIInChI=1S/C21H16BrN3O5S/c1-11-8-14(26)16-19(29-2)13(18(28)17(22)20(16)30-11)9-23-24-21-25(15(27)10-31-21)12-6-4-3-5-7-12/h3-9,28H,10H2,1-2H3/b23-9+,24-21-
InChIKeyKYBVHJBPYYDZHI-FKXIXXHDSA-N
MW502.35 g/mol
LogP4.05
Rot. Bonds4

About (2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one

(2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 135894449) has the molecular formula C21H16BrN3O5S and a molecular weight of 502.35 g/mol. Its IUPAC name is (2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
PubChem CID135894449
Molecular FormulaC21H16BrN3O5S
Molecular Weight502.35 g/mol
Exact Mass501.00
IUPAC Name(2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
SMILESCOc1c(/C=N/N=C2\SCC(=O)N2c2ccccc2)c(O)c(Br)c2oc(C)cc(=O)c12
InChIInChI=1S/C21H16BrN3O5S/c1-11-8-14(26)16-19(29-2)13(18(28)17(22)20(16)30-11)9-23-24-21-25(15(27)10-31-21)12-6-4-3-5-7-12/h3-9,28H,10H2,1-2H3/b23-9+,24-21-
InChIKeyKYBVHJBPYYDZHI-FKXIXXHDSA-N
XLogP4.05
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(2Z)-2-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 5456730
1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 135894441
(2E)-2-[(E)-(4-acetyl-5-methyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 135513334
2-[(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidin-4-one
CID 1359152
(2E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135932790
3-(3-fluorophenyl)-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135684996
2-[(3-nitrophenyl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 4275292
(2Z)-2-[(E)-(5-nitrothiophen-2-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 90675437
(2E)-2-[(E)-chromen-2-ylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18884866
(2E)-2-[(Z)-(5-bromo-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 177407444
5,7-dihydroxy-6-methoxy-2,8-dimethylchromen-4-one
CID 14482774
2-(dimethylhydrazinylidene)-3-phenyl-1,3-thiazolidin-4-one
CID 72741463

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one (CID 135894449) is (2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one is COc1c(/C=N/N=C2\SCC(=O)N2c2ccccc2)c(O)c(Br)c2oc(C)cc(=O)c12.
What is the InChIKey of (2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is KYBVHJBPYYDZHI-FKXIXXHDSA-N. The full InChI is InChI=1S/C21H16BrN3O5S/c1-11-8-14(26)16-19(29-2)13(18(28)17(22)20(16)30-11)9-23-24-21-25(15(27)10-31-21)12-6-4-3-5-7-12/h3-9,28H,10H2,1-2H3/b23-9+,24-21-.
What are the key properties of (2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one?
(2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 502.35 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylidenehydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135894449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).