[2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate

C28H19BrN4O6S — CID 129439336

IUPAC[2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate
SMILESO=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C28H19BrN4O6S/c29-21-10-13-25(39-28(36)19-8-11-22(12-9-19)33(37)38)20(15-21)17-30-32-27(35)24(16-23-7-4-14-40-23)31-26(34)18-5-2-1-3-6-18/h1-17H,(H,31,34)(H,32,35)/b24-16-,30-17?
InChIKeyLPCHNCWEFZCFKA-PPFCWGEYSA-N
MW619.45 g/mol
LogP5.56
Rot. Bonds9

About [2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate

[2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate (PubChem CID 129439336) has the molecular formula C28H19BrN4O6S and a molecular weight of 619.45 g/mol. Its IUPAC name is [2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate
PubChem CID129439336
Molecular FormulaC28H19BrN4O6S
Molecular Weight619.45 g/mol
Exact Mass618.02
IUPAC Name[2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate
SMILESO=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C28H19BrN4O6S/c29-21-10-13-25(39-28(36)19-8-11-22(12-9-19)33(37)38)20(15-21)17-30-32-27(35)24(16-23-7-4-14-40-23)31-26(34)18-5-2-1-3-6-18/h1-17H,(H,31,34)(H,32,35)/b24-16-,30-17?
InChIKeyLPCHNCWEFZCFKA-PPFCWGEYSA-N
XLogP5.56
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.45
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093114
N-[(Z)-3-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 135547271
[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3647366
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
bis[4-bromo-2-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
CID 6522591
N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137195520
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126007684
N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 136720673
N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 56688798
N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 4031329
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126002403
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613

Frequently Asked Questions

What is the IUPAC name of [2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate?
The IUPAC name of [2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate (CID 129439336) is [2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate is O=C(NN=Cc1cc(Br)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)/C(=C/c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of [2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate?
The InChIKey is LPCHNCWEFZCFKA-PPFCWGEYSA-N. The full InChI is InChI=1S/C28H19BrN4O6S/c29-21-10-13-25(39-28(36)19-8-11-22(12-9-19)33(37)38)20(15-21)17-30-32-27(35)24(16-23-7-4-14-40-23)31-26(34)18-5-2-1-3-6-18/h1-17H,(H,31,34)(H,32,35)/b24-16-,30-17?.
What are the key properties of [2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate?
[2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate has a molecular weight of 619.45 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate is sourced from PubChem (CID 129439336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).