[4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate

C28H21N3O5S — CID 129439357

IUPAC[4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C\c1ccco1)Oc1ccc(C=NNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H21N3O5S/c32-26(15-14-22-8-4-16-35-22)36-23-12-10-20(11-13-23)19-29-31-28(34)25(18-24-9-5-17-37-24)30-27(33)21-6-2-1-3-7-21/h1-19H,(H,30,33)(H,31,34)/b15-14-,25-18-,29-19?
InChIKeyLRYJMHKNAKUVLE-UVROHOHVSA-N
MW511.56 g/mol
LogP4.88
Rot. Bonds9

About [4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate

[4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate (PubChem CID 129439357) has the molecular formula C28H21N3O5S and a molecular weight of 511.56 g/mol. Its IUPAC name is [4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
PubChem CID129439357
Molecular FormulaC28H21N3O5S
Molecular Weight511.56 g/mol
Exact Mass511.12
IUPAC Name[4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
SMILESO=C(/C=C\c1ccco1)Oc1ccc(C=NNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H21N3O5S/c32-26(15-14-22-8-4-16-35-22)36-23-12-10-20(11-13-23)19-29-31-28(34)25(18-24-9-5-17-37-24)30-27(33)21-6-2-1-3-7-21/h1-19H,(H,30,33)(H,31,34)/b15-14-,25-18-,29-19?
InChIKeyLRYJMHKNAKUVLE-UVROHOHVSA-N
XLogP4.88
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 54.88
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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N-[3-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2881971
N-[(Z)-3-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22787878
[4-[[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 3969826
N-[3-[2-[2-[(2-benzamido-3-thiophen-2-ylprop-2-enoyl)hydrazinylidene]ethylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 3093250
N-[(E)-3-[(2Z)-2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
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CID 3324934
N-[3-[2-[(4-hydroxy-3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 136691641
N-[(E)-3-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 46502298
N-[(E)-3-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 56688798
[4-[[(2-chlorobenzoyl)hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
CID 129440011
sodium 5-[(E)-[[(E)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]furan-2-sulfonate
CID 171669473

Frequently Asked Questions

What is the IUPAC name of [4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate (CID 129439357) is [4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate is O=C(/C=C\c1ccco1)Oc1ccc(C=NNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is LRYJMHKNAKUVLE-UVROHOHVSA-N. The full InChI is InChI=1S/C28H21N3O5S/c32-26(15-14-22-8-4-16-35-22)36-23-12-10-20(11-13-23)19-29-31-28(34)25(18-24-9-5-17-37-24)30-27(33)21-6-2-1-3-7-21/h1-19H,(H,30,33)(H,31,34)/b15-14-,25-18-,29-19?.
What are the key properties of [4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate?
[4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 511.56 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 129439357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).