(2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid

C55H54N4O6S3 — CID 90278495

IUPAC(2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid
SMILESCCCCCCCCCCN1c2ccc(/C=C(\C=c3/s/c(=C4/SC(=S)N(CC)C4=O)n(CC(=O)O)c3=O)c3ccccc3)cc2CCc2cc(/C=C(\C=C(/C#N)C(=O)O)c3ccccc3)ccc21
InChIInChI=1S/C55H54N4O6S3/c1-3-5-6-7-8-9-10-17-28-58-46-26-22-37(31-43(33-45(35-56)54(64)65)39-18-13-11-14-19-39)29-41(46)24-25-42-30-38(23-27-47(42)58)32-44(40-20-15-12-16-21-40)34-48-51(62)59(36-49(60)61)53(67-48)50-52(63)57(4-2)55(66)68-50/h11-16,18-23,26-27,29-34H,3-10,17,24-25,28,36H2,1-2H3,(H,60,61)(H,64,65)/b43-31+,44-32+,45-33+,48-34-,53-50+
InChIKeyGNYZYHNYTMLWQF-BDKYDWMESA-N
MW963.26 g/mol
LogP10.46
Rot. Bonds19

About (2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid

(2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid (PubChem CID 90278495) has the molecular formula C55H54N4O6S3 and a molecular weight of 963.26 g/mol. Its IUPAC name is (2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid
PubChem CID90278495
Molecular FormulaC55H54N4O6S3
Molecular Weight963.26 g/mol
Exact Mass962.32
IUPAC Name(2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid
SMILESCCCCCCCCCCN1c2ccc(/C=C(\C=c3/s/c(=C4/SC(=S)N(CC)C4=O)n(CC(=O)O)c3=O)c3ccccc3)cc2CCc2cc(/C=C(\C=C(/C#N)C(=O)O)c3ccccc3)ccc21
InChIInChI=1S/C55H54N4O6S3/c1-3-5-6-7-8-9-10-17-28-58-46-26-22-37(31-43(33-45(35-56)54(64)65)39-18-13-11-14-19-39)29-41(46)24-25-42-30-38(23-27-47(42)58)32-44(40-20-15-12-16-21-40)34-48-51(62)59(36-49(60)61)53(67-48)50-52(63)57(4-2)55(66)68-50/h11-16,18-23,26-27,29-34H,3-10,17,24-25,28,36H2,1-2H3,(H,60,61)(H,64,65)/b43-31+,44-32+,45-33+,48-34-,53-50+
InChIKeyGNYZYHNYTMLWQF-BDKYDWMESA-N
XLogP10.46
TPSA143.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.26
LogP ≤ 510.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid with MolForge

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Related Compounds

[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[2-[(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)methylidene]heptylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate
CID 76780654
[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[3-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-2-methylprop-2-enylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate
CID 76780741
[(2E,5E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[[5-[(E)-2-(11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)-1-phenylethenyl]thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]methyl formate
CID 58419511
2-[(2Z,5Z)-5-ethylidene-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 130310531
2-[(2E,5E)-5-[[(3aS,8bS)-4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 97161116
2-[(5E)-3-(carboxymethyl)-5-[5-[3-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetic acid
CID 123780528
2-[(2Z,5E)-2-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 177419539
2-[(2Z,5E)-5-[(2Z)-2-(3-butyl-5-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 59600925
2-[(2Z,5Z)-5-(2,2-dimethylpropylidene)-2-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 130310530
2-[(2E)-5-[[4-[4-[(Z)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]anilino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 59765917
2-[(2E)-5-[[4-(N-[4-[(E)-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-methylanilino)phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
CID 59765918
2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 76790834

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid (CID 90278495) is (2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid is CCCCCCCCCCN1c2ccc(/C=C(\C=c3/s/c(=C4/SC(=S)N(CC)C4=O)n(CC(=O)O)c3=O)c3ccccc3)cc2CCc2cc(/C=C(\C=C(/C#N)C(=O)O)c3ccccc3)ccc21.
What is the InChIKey of (2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid?
The InChIKey is GNYZYHNYTMLWQF-BDKYDWMESA-N. The full InChI is InChI=1S/C55H54N4O6S3/c1-3-5-6-7-8-9-10-17-28-58-46-26-22-37(31-43(33-45(35-56)54(64)65)39-18-13-11-14-19-39)29-41(46)24-25-42-30-38(23-27-47(42)58)32-44(40-20-15-12-16-21-40)34-48-51(62)59(36-49(60)61)53(67-48)50-52(63)57(4-2)55(66)68-50/h11-16,18-23,26-27,29-34H,3-10,17,24-25,28,36H2,1-2H3,(H,60,61)(H,64,65)/b43-31+,44-32+,45-33+,48-34-,53-50+.
What are the key properties of (2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid?
(2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid has a molecular weight of 963.26 g/mol, XLogP of 10.46, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[8-[(E,3Z)-3-[(2E)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]-2-phenylprop-1-enyl]-11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl]-2-cyano-4-phenylpenta-2,4-dienoic acid is sourced from PubChem (CID 90278495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).