[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate

C29H22BrN3O5S — CID 4270076

IUPAC[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
SMILESCOc1cc(C=NNC(=O)C(=Cc2cccs2)NC(=O)c2ccccc2)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C29H22BrN3O5S/c1-37-26-16-19(13-14-25(26)38-29(36)22-11-5-6-12-23(22)30)18-31-33-28(35)24(17-21-10-7-15-39-21)32-27(34)20-8-3-2-4-9-20/h2-18H,1H3,(H,32,34)(H,33,35)
InChIKeyDQOSPCRUWBYJJX-UHFFFAOYSA-N
MW604.48 g/mol
LogP5.66
Rot. Bonds9

About [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate

[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate (PubChem CID 4270076) has the molecular formula C29H22BrN3O5S and a molecular weight of 604.48 g/mol. Its IUPAC name is [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
PubChem CID4270076
Molecular FormulaC29H22BrN3O5S
Molecular Weight604.48 g/mol
Exact Mass603.05
IUPAC Name[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
SMILESCOc1cc(C=NNC(=O)C(=Cc2cccs2)NC(=O)c2ccccc2)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C29H22BrN3O5S/c1-37-26-16-19(13-14-25(26)38-29(36)22-11-5-6-12-23(22)30)18-31-33-28(35)24(17-21-10-7-15-39-21)32-27(34)20-8-3-2-4-9-20/h2-18H,1H3,(H,32,34)(H,33,35)
InChIKeyDQOSPCRUWBYJJX-UHFFFAOYSA-N
XLogP5.66
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.48
LogP ≤ 55.66
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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CID 46502298
N-[3-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
CID 5097372
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-benzylidenehydrazinyl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2816806
[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 3969826
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N-[(E)-3-[(2Z)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
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Frequently Asked Questions

What is the IUPAC name of [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The IUPAC name of [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate (CID 4270076) is [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The canonical SMILES for [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate is COc1cc(C=NNC(=O)C(=Cc2cccs2)NC(=O)c2ccccc2)ccc1OC(=O)c1ccccc1Br.
What is the InChIKey of [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The InChIKey is DQOSPCRUWBYJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN3O5S/c1-37-26-16-19(13-14-25(26)38-29(36)22-11-5-6-12-23(22)30)18-31-33-28(35)24(17-21-10-7-15-39-21)32-27(34)20-8-3-2-4-9-20/h2-18H,1H3,(H,32,34)(H,33,35).
What are the key properties of [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate has a molecular weight of 604.48 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate is sourced from PubChem (CID 4270076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).