2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C91H69N9O16S12 — CID 76636370

IUPAC2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]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(=c2sc(=Cc3ccc(C(=Cc4ccc(N(c5ccc(C)cc5)c5ccc(C=C(c6ccc(C=c7sc(=C8SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)c6ccc(C=c7sc(=C8SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)cc5)cc4)c4ccc(C=c5sc(=C6SC(=S)N(CC)C6=O)n(CC(=O)O)c5=O)cc4)cc3)c(=O)n2CC(=O)O)SC1=S
InChIInChI=1S/C91H69N9O16S12/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/h10-43H,6-9,44-47H2,1-5H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)
InChIKeySFNRQVHTDLJRBI-UHFFFAOYSA-N
MW1929.40 g/mol
LogP9.14
Rot. Bonds25

About 2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 76636370) has the molecular formula C91H69N9O16S12 and a molecular weight of 1929.40 g/mol. Its IUPAC name is 2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]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 Name2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID76636370
Molecular FormulaC91H69N9O16S12
Molecular Weight1929.40 g/mol
Exact Mass1927.15
IUPAC Name2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]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(=c2sc(=Cc3ccc(C(=Cc4ccc(N(c5ccc(C)cc5)c5ccc(C=C(c6ccc(C=c7sc(=C8SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)c6ccc(C=c7sc(=C8SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)cc5)cc4)c4ccc(C=c5sc(=C6SC(=S)N(CC)C6=O)n(CC(=O)O)c5=O)cc4)cc3)c(=O)n2CC(=O)O)SC1=S
InChIInChI=1S/C91H69N9O16S12/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/h10-43H,6-9,44-47H2,1-5H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108)
InChIKeySFNRQVHTDLJRBI-UHFFFAOYSA-N
XLogP9.14
TPSA321.68 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001929.40
LogP ≤ 59.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]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 2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]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 2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 76636370) is 2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]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 2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]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 2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]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(=c2sc(=Cc3ccc(C(=Cc4ccc(N(c5ccc(C)cc5)c5ccc(C=C(c6ccc(C=c7sc(=C8SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)c6ccc(C=c7sc(=C8SC(=S)N(CC)C8=O)n(CC(=O)O)c7=O)cc6)cc5)cc4)c4ccc(C=c5sc(=C6SC(=S)N(CC)C6=O)n(CC(=O)O)c5=O)cc4)cc3)c(=O)n2CC(=O)O)SC1=S.
What is the InChIKey of 2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]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 SFNRQVHTDLJRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H69N9O16S12/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/h10-43H,6-9,44-47H2,1-5H3,(H,101,102)(H,103,104)(H,105,106)(H,107,108).
What are the key properties of 2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]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 1929.40 g/mol, XLogP of 9.14, 25 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[2-[4-(N-[4-[2,2-bis[4-[[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]-1-[4-[[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]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 76636370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).