3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid

C68H72N4O6S2 — CID 161042313

IUPAC3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid
SMILESCCCCC1(CCCC)c2cc(CC(=O)CN3C(=O)/C(=C\C=C4/N(C)c5ccc6ccccc6c5C4(C)Cc4ccccc4)SC3=S)ccc2N(CCC(=O)O)C1/C=C/C=C1/N(CCC(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C68H72N4O6S2/c1-7-9-37-68(38-10-8-2)52-42-46(27-30-53(52)70(39-35-60(74)75)59(68)26-18-25-57-66(3,4)62-50-23-16-14-21-47(50)29-32-55(62)71(57)40-36-61(76)77)41-49(73)44-72-64(78)56(80-65(72)79)33-34-58-67(5,43-45-19-12-11-13-20-45)63-51-24-17-15-22-48(51)28-31-54(63)69(58)6/h11-34,42,59H,7-10,35-41,43-44H2,1-6H3,(H,74,75)(H,76,77)/b26-18+,56-33+,57-25+,58-34-
InChIKeyVJPMUWBSKAVVRI-URPWGACYSA-N
MW1105.48 g/mol
LogP14.38
Rot. Bonds21

About 3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid

3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid (PubChem CID 161042313) has the molecular formula C68H72N4O6S2 and a molecular weight of 1105.48 g/mol. Its IUPAC name is 3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid
PubChem CID161042313
Molecular FormulaC68H72N4O6S2
Molecular Weight1105.48 g/mol
Exact Mass1104.49
IUPAC Name3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid
SMILESCCCCC1(CCCC)c2cc(CC(=O)CN3C(=O)/C(=C\C=C4/N(C)c5ccc6ccccc6c5C4(C)Cc4ccccc4)SC3=S)ccc2N(CCC(=O)O)C1/C=C/C=C1/N(CCC(=O)O)c2ccc3ccccc3c2C1(C)C
InChIInChI=1S/C68H72N4O6S2/c1-7-9-37-68(38-10-8-2)52-42-46(27-30-53(52)70(39-35-60(74)75)59(68)26-18-25-57-66(3,4)62-50-23-16-14-21-47(50)29-32-55(62)71(57)40-36-61(76)77)41-49(73)44-72-64(78)56(80-65(72)79)33-34-58-67(5,43-45-19-12-11-13-20-45)63-51-24-17-15-22-48(51)28-31-54(63)69(58)6/h11-34,42,59H,7-10,35-41,43-44H2,1-6H3,(H,74,75)(H,76,77)/b26-18+,56-33+,57-25+,58-34-
InChIKeyVJPMUWBSKAVVRI-URPWGACYSA-N
XLogP14.38
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.48
LogP ≤ 514.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid with MolForge

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Related Compounds

3-[2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-methyl-3-[3-(methylamino)-3-oxopropyl]-1,2-dihydroindol-1-ium-1-yl]propanoic acid
CID 140612865
2-carboxyethyl-[4-[methyl-[2-[5-[2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]-2-[2-methyl-6-(1,1,3-trimethylbenzo[e]indol-2-ylidene)hex-4-en-2-yl]phenyl]azanium
CID 163833110
2-[4-oxo-2-sulfanylidene-5-[4-(1,3,3-trimethylindol-2-ylidene)but-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 59116320
3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid
CID 59816287
3-[1-benzyl-1-butyl-2-[(1E,3Z,5Z)-5-[3-(2-carboxyethyl)-6,7-dihydro-1,3-benzoxazol-2-ylidene]-3-cyanopenta-1,3-dienyl]-2H-benzo[e]indol-3-yl]propanoic acid
CID 143968225
1-benzyl-2-[(E,3E)-3-[1-[[4-[4-[[2-[(E)-3-(1-benzyl-3-butyl-1-methylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indol-1-yl]methyl]phenoxy]phenyl]methyl]-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-3-butyl-1-methylbenzo[e]indol-3-ium
CID 123312038
6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid
CID 72526432
3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
CID 54674344
(2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 89424785
3-[1,1-dimethyl-2-[(1E,3E,5E,7E)-7-(3-propyl-1H-benzo[e]indol-2-ylidene)hepta-1,3,5-trienyl]-2H-benzo[e]indol-3-yl]propanoic acid
CID 122451552
1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole
CID 135742372
1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 91230901

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid (CID 161042313) is 3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid is CCCCC1(CCCC)c2cc(CC(=O)CN3C(=O)/C(=C\C=C4/N(C)c5ccc6ccccc6c5C4(C)Cc4ccccc4)SC3=S)ccc2N(CCC(=O)O)C1/C=C/C=C1/N(CCC(=O)O)c2ccc3ccccc3c2C1(C)C.
What is the InChIKey of 3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid?
The InChIKey is VJPMUWBSKAVVRI-URPWGACYSA-N. The full InChI is InChI=1S/C68H72N4O6S2/c1-7-9-37-68(38-10-8-2)52-42-46(27-30-53(52)70(39-35-60(74)75)59(68)26-18-25-57-66(3,4)62-50-23-16-14-21-47(50)29-32-55(62)71(57)40-36-61(76)77)41-49(73)44-72-64(78)56(80-65(72)79)33-34-58-67(5,43-45-19-12-11-13-20-45)63-51-24-17-15-22-48(51)28-31-54(63)69(58)6/h11-34,42,59H,7-10,35-41,43-44H2,1-6H3,(H,74,75)(H,76,77)/b26-18+,56-33+,57-25+,58-34-.
What are the key properties of 3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid?
3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid has a molecular weight of 1105.48 g/mol, XLogP of 14.38, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[(5E)-5-[(2Z)-2-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-oxopropyl]-3,3-dibutyl-2-[(E,3E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-2H-indol-1-yl]propanoic acid is sourced from PubChem (CID 161042313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).