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

C31H23BrCl2N4O4S — CID 19246502

IUPAC2-[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
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2/C=C2\S/C(=N/N=C\c3cccc(Cl)c3Cl)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C31H23BrCl2N4O4S/c1-19-7-10-23(11-8-19)36-28(39)18-42-26-12-9-22(32)14-21(26)15-27-30(40)38(17-24-5-3-13-41-24)31(43-27)37-35-16-20-4-2-6-25(33)29(20)34/h2-16H,17-18H2,1H3,(H,36,39)/b27-15-,35-16-,37-31+
InChIKeyOOHBKULAJVDKTR-KXMUEAMBSA-N
MW698.43 g/mol
LogP8.18
Rot. Bonds9

About 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

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 (PubChem CID 19246502) has the molecular formula C31H23BrCl2N4O4S and a molecular weight of 698.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID19246502
Molecular FormulaC31H23BrCl2N4O4S
Molecular Weight698.43 g/mol
Exact Mass696.00
IUPAC Name2-[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
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2/C=C2\S/C(=N/N=C\c3cccc(Cl)c3Cl)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C31H23BrCl2N4O4S/c1-19-7-10-23(11-8-19)36-28(39)18-42-26-12-9-22(32)14-21(26)15-27-30(40)38(17-24-5-3-13-41-24)31(43-27)37-35-16-20-4-2-6-25(33)29(20)34/h2-16H,17-18H2,1H3,(H,36,39)/b27-15-,35-16-,37-31+
InChIKeyOOHBKULAJVDKTR-KXMUEAMBSA-N
XLogP8.18
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.43
LogP ≤ 58.18
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

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)-[(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
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)-(4-bromophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19246582
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)-[(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-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 135773022
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)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 19246985
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-[4-bromo-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 19247029
2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 135773019

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)COc2ccc(Br)cc2/C=C2\S/C(=N/N=C\c3cccc(Cl)c3Cl)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is OOHBKULAJVDKTR-KXMUEAMBSA-N. The full InChI is InChI=1S/C31H23BrCl2N4O4S/c1-19-7-10-23(11-8-19)36-28(39)18-42-26-12-9-22(32)14-21(26)15-27-30(40)38(17-24-5-3-13-41-24)31(43-27)37-35-16-20-4-2-6-25(33)29(20)34/h2-16H,17-18H2,1H3,(H,36,39)/b27-15-,35-16-,37-31+.
What are the key properties of 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?
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 has a molecular weight of 698.43 g/mol, XLogP of 8.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19246502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).