2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

C31H25BrN4O5S — CID 135732598

IUPAC2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccccc2/C=C2\S/C(=N\N=C\c3cc(Br)ccc3O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C31H25BrN4O5S/c1-20-8-11-24(12-9-20)34-29(38)19-41-27-7-3-2-5-21(27)16-28-30(39)36(18-25-6-4-14-40-25)31(42-28)35-33-17-22-15-23(32)10-13-26(22)37/h2-17,37H,18-19H2,1H3,(H,34,38)/b28-16-,33-17+,35-31-
InChIKeyDYGZPONIFBOPTQ-GEQQWMFXSA-N
MW645.54 g/mol
LogP6.58
Rot. Bonds9

About 2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide

2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 135732598) has the molecular formula C31H25BrN4O5S and a molecular weight of 645.54 g/mol. Its IUPAC name is 2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
PubChem CID135732598
Molecular FormulaC31H25BrN4O5S
Molecular Weight645.54 g/mol
Exact Mass644.07
IUPAC Name2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccccc2/C=C2\S/C(=N\N=C\c3cc(Br)ccc3O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C31H25BrN4O5S/c1-20-8-11-24(12-9-20)34-29(38)19-41-27-7-3-2-5-21(27)16-28-30(39)36(18-25-6-4-14-40-25)31(42-28)35-33-17-22-15-23(32)10-13-26(22)37/h2-17,37H,18-19H2,1H3,(H,34,38)/b28-16-,33-17+,35-31-
InChIKeyDYGZPONIFBOPTQ-GEQQWMFXSA-N
XLogP6.58
TPSA116.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.54
LogP ≤ 56.58
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(Z)-[(2Z)-2-[(E)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 135732556
2-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19246766
2-[2-[(Z)-[(2E)-2-[(Z)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19246582
2-[4-bromo-2-[(Z)-[(2E)-2-[(Z)-(2,3-dichlorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19246502
2-[2-[(Z)-[(2E)-2-[(Z)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-4-chlorophenoxy]-N-(4-chlorophenyl)acetamide
CID 135773105
2-[2-[(Z)-[(2E)-2-[(Z)-(5-chloro-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 135773058
2-[4-bromo-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16628390
2-[2-[(Z)-[(2Z)-2-[(E)-(4-tert-butylphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 16627734
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
2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(2-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 135772973
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
2-[2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19246978

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide (CID 135732598) is 2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccccc2/C=C2\S/C(=N\N=C\c3cc(Br)ccc3O)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of 2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is DYGZPONIFBOPTQ-GEQQWMFXSA-N. The full InChI is InChI=1S/C31H25BrN4O5S/c1-20-8-11-24(12-9-20)34-29(38)19-41-27-7-3-2-5-21(27)16-28-30(39)36(18-25-6-4-14-40-25)31(42-28)35-33-17-22-15-23(32)10-13-26(22)37/h2-17,37H,18-19H2,1H3,(H,34,38)/b28-16-,33-17+,35-31-.
What are the key properties of 2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide?
2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 645.54 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[(2Z)-2-[(E)-(5-bromo-2-hydroxyphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 135732598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).