[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

C38H45N3O4S3 — CID 76780654

IUPAC[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
SMILESCCCCCCN1c2ccccc2CCc2cc(C=C(C=c3sc(=C4SC(=S)N(CC)C4=O)n(COC=O)c3=O)CCCCC)ccc21
InChIInChI=1S/C38H45N3O4S3/c1-4-7-9-13-21-40-31-16-12-11-15-29(31)18-19-30-23-28(17-20-32(30)40)22-27(14-10-8-5-2)24-33-35(43)41(25-45-26-42)37(47-33)34-36(44)39(6-3)38(46)48-34/h11-12,15-17,20,22-24,26H,4-10,13-14,18-19,21,25H2,1-3H3
InChIKeyXIMAMHWVGLTBKU-UHFFFAOYSA-N
MW704.00 g/mol
LogP7.29
Rot. Bonds15

About [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

[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 (PubChem CID 76780654) has the molecular formula C38H45N3O4S3 and a molecular weight of 704.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID76780654
Molecular FormulaC38H45N3O4S3
Molecular Weight704.00 g/mol
Exact Mass703.26
IUPAC Name[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
SMILESCCCCCCN1c2ccccc2CCc2cc(C=C(C=c3sc(=C4SC(=S)N(CC)C4=O)n(COC=O)c3=O)CCCCC)ccc21
InChIInChI=1S/C38H45N3O4S3/c1-4-7-9-13-21-40-31-16-12-11-15-29(31)18-19-30-23-28(17-20-32(30)40)22-27(14-10-8-5-2)24-33-35(43)41(25-45-26-42)37(47-33)34-36(44)39(6-3)38(46)48-34/h11-12,15-17,20,22-24,26H,4-10,13-14,18-19,21,25H2,1-3H3
InChIKeyXIMAMHWVGLTBKU-UHFFFAOYSA-N
XLogP7.29
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.00
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[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
(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
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
6-[(5E)-5-[(5E)-5-[5-[3-[1-[4-[2-(4-butylsulfanylphenyl)ethenyl]phenyl]-2,3-dihydroindol-5-yl]prop-2-enylidene]-3-(2-carboxyethyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 123983819
(2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
CID 58419428
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-[(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
3-ethyl-5-[[4-(4-methoxyphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-2-(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3-thiazolidin-4-one
CID 123855997
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
[4-oxo-2-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(4-phenyl-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl)methylidene]-1,3-thiazolidin-3-yl]methyl formate
CID 76788086

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCN1c2ccccc2CCc2cc(C=C(C=c3sc(=C4SC(=S)N(CC)C4=O)n(COC=O)c3=O)CCCCC)ccc21.
What is the InChIKey of [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?
The InChIKey is XIMAMHWVGLTBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O4S3/c1-4-7-9-13-21-40-31-16-12-11-15-29(31)18-19-30-23-28(17-20-32(30)40)22-27(14-10-8-5-2)24-33-35(43)41(25-45-26-42)37(47-33)34-36(44)39(6-3)38(46)48-34/h11-12,15-17,20,22-24,26H,4-10,13-14,18-19,21,25H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 704.00 g/mol, XLogP of 7.29, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 76780654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).