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

C31H26BrN5O6S2 — CID 16628390

IUPAC2-[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
SMILESCc1ccccc1/C=N/N=C1\S/C(=C\c2cc(Br)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)N1Cc1ccco1
InChIInChI=1S/C31H26BrN5O6S2/c1-20-5-2-3-6-21(20)17-34-36-31-37(18-25-7-4-14-42-25)30(39)28(44-31)16-22-15-23(32)8-13-27(22)43-19-29(38)35-24-9-11-26(12-10-24)45(33,40)41/h2-17H,18-19H2,1H3,(H,35,38)(H2,33,40,41)/b28-16-,34-17+,36-31-
InChIKeyLZTHVEDHOLCBGN-ISKSLXKSSA-N
MW708.62 g/mol
LogP5.52
Rot. Bonds10

About 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

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 (PubChem CID 16628390) has the molecular formula C31H26BrN5O6S2 and a molecular weight of 708.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID16628390
Molecular FormulaC31H26BrN5O6S2
Molecular Weight708.62 g/mol
Exact Mass707.05
IUPAC Name2-[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
SMILESCc1ccccc1/C=N/N=C1\S/C(=C\c2cc(Br)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)N1Cc1ccco1
InChIInChI=1S/C31H26BrN5O6S2/c1-20-5-2-3-6-21(20)17-34-36-31-37(18-25-7-4-14-42-25)30(39)28(44-31)16-22-15-23(32)8-13-27(22)43-19-29(38)35-24-9-11-26(12-10-24)45(33,40)41/h2-17H,18-19H2,1H3,(H,35,38)(H2,33,40,41)/b28-16-,34-17+,36-31-
InChIKeyLZTHVEDHOLCBGN-ISKSLXKSSA-N
XLogP5.52
TPSA156.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.62
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-bromo-2-[(Z)-[(2E)-2-[(Z)-(4-tert-butylphenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 19246104
2-[4-bromo-2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-2-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16628518
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)-[(2Z)-2-[(E)-(2-fluorophenyl)methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16628557
2-[2-[(Z)-[(2Z)-3-(furan-2-ylmethyl)-4-oxo-2-[(E)-thiophen-2-ylmethylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16627911
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-[4-bromo-2-[(Z)-[(2E)-2-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazinylidene]-3-(furan-2-ylmethyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 19246544
2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-2-[(Z)-(4-hydroxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 135772844
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1/C=N/N=C1\S/C(=C\c2cc(Br)ccc2OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)N1Cc1ccco1.
What is the InChIKey of 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?
The InChIKey is LZTHVEDHOLCBGN-ISKSLXKSSA-N. The full InChI is InChI=1S/C31H26BrN5O6S2/c1-20-5-2-3-6-21(20)17-34-36-31-37(18-25-7-4-14-42-25)30(39)28(44-31)16-22-15-23(32)8-13-27(22)43-19-29(38)35-24-9-11-26(12-10-24)45(33,40)41/h2-17H,18-19H2,1H3,(H,35,38)(H2,33,40,41)/b28-16-,34-17+,36-31-.
What are the key properties of 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?
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 has a molecular weight of 708.62 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16628390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).