(2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C23H18BrN3O4S — CID 19246638

IUPAC(2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/N=C\c3cccc(Br)c3)N(Cc3ccco3)C2=O)ccc1O
InChIInChI=1S/C23H18BrN3O4S/c1-30-20-11-15(7-8-19(20)28)12-21-22(29)27(14-18-6-3-9-31-18)23(32-21)26-25-13-16-4-2-5-17(24)10-16/h2-13,28H,14H2,1H3/b21-12-,25-13-,26-23+
InChIKeyQRNIDVPMBZZWGD-LBYIATGOSA-N
MW512.39 g/mol
LogP5.26
Rot. Bonds6

About (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 19246638) has the molecular formula C23H18BrN3O4S and a molecular weight of 512.39 g/mol. Its IUPAC name is (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID19246638
Molecular FormulaC23H18BrN3O4S
Molecular Weight512.39 g/mol
Exact Mass511.02
IUPAC Name(2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/N=C\c3cccc(Br)c3)N(Cc3ccco3)C2=O)ccc1O
InChIInChI=1S/C23H18BrN3O4S/c1-30-20-11-15(7-8-19(20)28)12-21-22(29)27(14-18-6-3-9-31-18)23(32-21)26-25-13-16-4-2-5-17(24)10-16/h2-13,28H,14H2,1H3/b21-12-,25-13-,26-23+
InChIKeyQRNIDVPMBZZWGD-LBYIATGOSA-N
XLogP5.26
TPSA87.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2Z,5Z)-5-benzylidene-3-(furan-2-ylmethyl)-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135732356
(2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-(3-phenoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 16628006
(2E,5Z)-5-[(4-fluorophenyl)methylidene]-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135772858
(2E,5Z)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135772860
(2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-[(E)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 16628396
(2Z,5Z)-2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135732402
(2E,5Z)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-5-[(4-bromophenyl)methylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 135773086
(2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 19246663
(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)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 16627602
(2Z,5Z)-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(E)-(3-phenoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 16628016
2-[4-bromo-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 135732397

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 19246638) is (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/N=C\c3cccc(Br)c3)N(Cc3ccco3)C2=O)ccc1O.
What is the InChIKey of (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QRNIDVPMBZZWGD-LBYIATGOSA-N. The full InChI is InChI=1S/C23H18BrN3O4S/c1-30-20-11-15(7-8-19(20)28)12-21-22(29)27(14-18-6-3-9-31-18)23(32-21)26-25-13-16-4-2-5-17(24)10-16/h2-13,28H,14H2,1H3/b21-12-,25-13-,26-23+.
What are the key properties of (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 512.39 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-[(Z)-(3-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 19246638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).