(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C155H112N14O24S12 — CID 158964286

IUPAC(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN1C(=O)/C(=c2/s/c(=C\c3ccc(/C(=C\c4ccc(N(c5ccc(C)cc5)c5ccc(/C=C(\c6ccc(/C=c7\s/c(=C8\SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)c6ccc(/C=c7/s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)cc5)cc4)c4ccc(/C=c5/s/c(=C6\SC(=S)N(CC)C6=O)n(CC(=O)O)c5=O)cc4)cc3)c(=O)n2CC(=O)O)SC1=S.[C-]#[N+]/C(=C\c1ccc(C(=Cc2ccc(N(c3ccc(C=C(c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)cc3)c3ccc(C)cc3C)cc2)c2ccc(/C=C(\[N+]#[C-])C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C91H69N9O16S12.C64H43N5O8/c1-6-92-80(113)72(125-88(92)117)84-96(44-68(101)102)76(109)64(121-84)40-51-12-24-55(25-13-51)62(56-26-14-52(15-27-56)41-65-77(110)97(45-69(103)104)85(122-65)73-81(114)93(7-2)89(118)126-73)38-49-20-34-60(35-21-49)100(59-32-10-48(5)11-33-59)61-36-22-50(23-37-61)39-63(57-28-16-53(17-29-57)42-66-78(111)98(46-70(105)106)86(123-66)74-82(115)94(8-3)90(119)127-74)58-30-18-54(19-31-58)43-67-79(112)99(47-71(107)108)87(124-67)75-83(116)95(9-4)91(120)128-75;1-40-7-32-60(41(2)33-40)69(52-28-16-42(17-29-52)34-54(48-20-8-44(9-21-48)36-56(65-3)61(70)71)49-22-10-45(11-23-49)37-57(66-4)62(72)73)53-30-18-43(19-31-53)35-55(50-24-12-46(13-25-50)38-58(67-5)63(74)75)51-26-14-47(15-27-51)39-59(68-6)64(76)77/h10-43H,6-9,44-47H2,1-5H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108);7-39H,1-2H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)/b62-38-,63-39-,64-40+,65-41-,66-42+,67-43-,84-72-,85-73-,86-74+,87-75-;56-36-,57-37-,58-38-,59-39-
InChIKeyJMZPYSSRGLUYHF-AEVSCXEPSA-N
MW2939.48 g/mol
LogP23.47
Rot. Bonds42

About (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 158964286) has the molecular formula C155H112N14O24S12 and a molecular weight of 2939.48 g/mol. Its IUPAC name is (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID158964286
Molecular FormulaC155H112N14O24S12
Molecular Weight2939.48 g/mol
Exact Mass2936.46
IUPAC Name(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCCN1C(=O)/C(=c2/s/c(=C\c3ccc(/C(=C\c4ccc(N(c5ccc(C)cc5)c5ccc(/C=C(\c6ccc(/C=c7\s/c(=C8\SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)c6ccc(/C=c7/s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)cc5)cc4)c4ccc(/C=c5/s/c(=C6\SC(=S)N(CC)C6=O)n(CC(=O)O)c5=O)cc4)cc3)c(=O)n2CC(=O)O)SC1=S.[C-]#[N+]/C(=C\c1ccc(C(=Cc2ccc(N(c3ccc(C=C(c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)cc3)c3ccc(C)cc3C)cc2)c2ccc(/C=C(\[N+]#[C-])C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C91H69N9O16S12.C64H43N5O8/c1-6-92-80(113)72(125-88(92)117)84-96(44-68(101)102)76(109)64(121-84)40-51-12-24-55(25-13-51)62(56-26-14-52(15-27-56)41-65-77(110)97(45-69(103)104)85(122-65)73-81(114)93(7-2)89(118)126-73)38-49-20-34-60(35-21-49)100(59-32-10-48(5)11-33-59)61-36-22-50(23-37-61)39-63(57-28-16-53(17-29-57)42-66-78(111)98(46-70(105)106)86(123-66)74-82(115)94(8-3)90(119)127-74)58-30-18-54(19-31-58)43-67-79(112)99(47-71(107)108)87(124-67)75-83(116)95(9-4)91(120)128-75;1-40-7-32-60(41(2)33-40)69(52-28-16-42(17-29-52)34-54(48-20-8-44(9-21-48)36-56(65-3)61(70)71)49-22-10-45(11-23-49)37-57(66-4)62(72)73)53-30-18-43(19-31-53)35-55(50-24-12-46(13-25-50)38-58(67-5)63(74)75)51-26-14-47(15-27-51)39-59(68-6)64(76)77/h10-43H,6-9,44-47H2,1-5H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108);7-39H,1-2H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)/b62-38-,63-39-,64-40+,65-41-,66-42+,67-43-,84-72-,85-73-,86-74+,87-75-;56-36-,57-37-,58-38-,59-39-
InChIKeyJMZPYSSRGLUYHF-AEVSCXEPSA-N
XLogP23.47
TPSA491.56 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds42
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002939.48
LogP ≤ 523.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 158964286) is (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is CCN1C(=O)/C(=c2/s/c(=C\c3ccc(/C(=C\c4ccc(N(c5ccc(C)cc5)c5ccc(/C=C(\c6ccc(/C=c7\s/c(=C8\SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)c6ccc(/C=c7/s/c(=C8/SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)cc5)cc4)c4ccc(/C=c5/s/c(=C6\SC(=S)N(CC)C6=O)n(CC(=O)O)c5=O)cc4)cc3)c(=O)n2CC(=O)O)SC1=S.[C-]#[N+]/C(=C\c1ccc(C(=Cc2ccc(N(c3ccc(C=C(c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)cc3)c3ccc(C)cc3C)cc2)c2ccc(/C=C(\[N+]#[C-])C(=O)O)cc2)cc1)C(=O)O.
What is the InChIKey of (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is JMZPYSSRGLUYHF-AEVSCXEPSA-N. The full InChI is InChI=1S/C91H69N9O16S12.C64H43N5O8/c1-6-92-80(113)72(125-88(92)117)84-96(44-68(101)102)76(109)64(121-84)40-51-12-24-55(25-13-51)62(56-26-14-52(15-27-56)41-65-77(110)97(45-69(103)104)85(122-65)73-81(114)93(7-2)89(118)126-73)38-49-20-34-60(35-21-49)100(59-32-10-48(5)11-33-59)61-36-22-50(23-37-61)39-63(57-28-16-53(17-29-57)42-66-78(111)98(46-70(105)106)86(123-66)74-82(115)94(8-3)90(119)127-74)58-30-18-54(19-31-58)43-67-79(112)99(47-71(107)108)87(124-67)75-83(116)95(9-4)91(120)128-75;1-40-7-32-60(41(2)33-40)69(52-28-16-42(17-29-52)34-54(48-20-8-44(9-21-48)36-56(65-3)61(70)71)49-22-10-45(11-23-49)37-57(66-4)62(72)73)53-30-18-43(19-31-53)35-55(50-24-12-46(13-25-50)38-58(67-5)63(74)75)51-26-14-47(15-27-51)39-59(68-6)64(76)77/h10-43H,6-9,44-47H2,1-5H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108);7-39H,1-2H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)/b62-38-,63-39-,64-40+,65-41-,66-42+,67-43-,84-72-,85-73-,86-74+,87-75-;56-36-,57-37-,58-38-,59-39-.
What are the key properties of (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 2939.48 g/mol, XLogP of 23.47, 42 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;2-[(2Z,5Z)-5-[[4-[1-[4-[(E)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[4-(N-[4-[2-[4-[(Z)-[(2Z)-3-(carboxymethyl)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-2-[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]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 158964286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).