(2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one

C22H14Br2FN3O3S — CID 16627862

IUPAC(2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cc(Br)cc(Br)c2O)S/C(=N\N=C\c2ccc(F)cc2)N1Cc1ccco1
InChIInChI=1S/C22H14Br2FN3O3S/c23-15-8-14(20(29)18(24)10-15)9-19-21(30)28(12-17-2-1-7-31-17)22(32-19)27-26-11-13-3-5-16(25)6-4-13/h1-11,29H,12H2/b19-9-,26-11+,27-22-
InChIKeyCRSQXNUCWLUUHX-XBJGBTMFSA-N
MW579.25 g/mol
LogP6.16
Rot. Bonds5

About (2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one

(2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one (PubChem CID 16627862) has the molecular formula C22H14Br2FN3O3S and a molecular weight of 579.25 g/mol. Its IUPAC name is (2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
PubChem CID16627862
Molecular FormulaC22H14Br2FN3O3S
Molecular Weight579.25 g/mol
Exact Mass576.91
IUPAC Name(2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cc(Br)cc(Br)c2O)S/C(=N\N=C\c2ccc(F)cc2)N1Cc1ccco1
InChIInChI=1S/C22H14Br2FN3O3S/c23-15-8-14(20(29)18(24)10-15)9-19-21(30)28(12-17-2-1-7-31-17)22(32-19)27-26-11-13-3-5-16(25)6-4-13/h1-11,29H,12H2/b19-9-,26-11+,27-22-
InChIKeyCRSQXNUCWLUUHX-XBJGBTMFSA-N
XLogP6.16
TPSA78.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.25
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 135773142
(2Z,5Z)-5-benzylidene-2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 135732608
(2E,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(3-phenoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 19246402
(2Z,5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135732323
(2Z,5Z)-5-[(2-fluorophenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 16627857
(2E,5Z)-2-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-5-[[4-(dimethylamino)phenyl]methylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 135773144
(2E,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 19246798
(2Z,5Z)-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 16627844
(2Z,5Z)-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-phenylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 16627852
2-[4-bromo-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-2-[(E)-(4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 135732355
(2E,5Z)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-5-[(4-bromophenyl)methylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 135773086
(2Z,5Z)-2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135732621

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one (CID 16627862) is (2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(Br)cc(Br)c2O)S/C(=N\N=C\c2ccc(F)cc2)N1Cc1ccco1.
What is the InChIKey of (2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?
The InChIKey is CRSQXNUCWLUUHX-XBJGBTMFSA-N. The full InChI is InChI=1S/C22H14Br2FN3O3S/c23-15-8-14(20(29)18(24)10-15)9-19-21(30)28(12-17-2-1-7-31-17)22(32-19)27-26-11-13-3-5-16(25)6-4-13/h1-11,29H,12H2/b19-9-,26-11+,27-22-.
What are the key properties of (2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one?
(2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one has a molecular weight of 579.25 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 16627862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).