2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid

C60H45N5O6S2 — CID 88559153

IUPAC2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=N/C(=C\c2ccc(/C=C/c3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(/C=C/c5ccc(/C=C6\N=C(SCC(=O)O)NC6=O)cc5)cc4)cc3)cc2)C(=O)N1
InChIInChI=1S/C60H45N5O6S2/c66-55(67)38-72-59-61-53(57(70)63-59)36-45-19-15-40(16-20-45)11-13-42-23-29-49(30-24-42)65(51-33-27-44(28-34-51)35-52(47-7-3-1-4-8-47)48-9-5-2-6-10-48)50-31-25-43(26-32-50)14-12-41-17-21-46(22-18-41)37-54-58(71)64-60(62-54)73-39-56(68)69/h1-37H,38-39H2,(H,66,67)(H,68,69)(H,61,63,70)(H,62,64,71)/b13-11+,14-12+,53-36-,54-37-
InChIKeyARVFKIZXFRMJNL-WSQUUFSKSA-N
MW996.18 g/mol
LogP12.38
Rot. Bonds16

About 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid

2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid (PubChem CID 88559153) has the molecular formula C60H45N5O6S2 and a molecular weight of 996.18 g/mol. Its IUPAC name is 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
PubChem CID88559153
Molecular FormulaC60H45N5O6S2
Molecular Weight996.18 g/mol
Exact Mass995.28
IUPAC Name2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=N/C(=C\c2ccc(/C=C/c3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(/C=C/c5ccc(/C=C6\N=C(SCC(=O)O)NC6=O)cc5)cc4)cc3)cc2)C(=O)N1
InChIInChI=1S/C60H45N5O6S2/c66-55(67)38-72-59-61-53(57(70)63-59)36-45-19-15-40(16-20-45)11-13-42-23-29-49(30-24-42)65(51-33-27-44(28-34-51)35-52(47-7-3-1-4-8-47)48-9-5-2-6-10-48)50-31-25-43(26-32-50)14-12-41-17-21-46(22-18-41)37-54-58(71)64-60(62-54)73-39-56(68)69/h1-37H,38-39H2,(H,66,67)(H,68,69)(H,61,63,70)(H,62,64,71)/b13-11+,14-12+,53-36-,54-37-
InChIKeyARVFKIZXFRMJNL-WSQUUFSKSA-N
XLogP12.38
TPSA160.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.18
LogP ≤ 512.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid (CID 88559153) is 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSC1=N/C(=C\c2ccc(/C=C/c3ccc(N(c4ccc(C=C(c5ccccc5)c5ccccc5)cc4)c4ccc(/C=C/c5ccc(/C=C6\N=C(SCC(=O)O)NC6=O)cc5)cc4)cc3)cc2)C(=O)N1.
What is the InChIKey of 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is ARVFKIZXFRMJNL-WSQUUFSKSA-N. The full InChI is InChI=1S/C60H45N5O6S2/c66-55(67)38-72-59-61-53(57(70)63-59)36-45-19-15-40(16-20-45)11-13-42-23-29-49(30-24-42)65(51-33-27-44(28-34-51)35-52(47-7-3-1-4-8-47)48-9-5-2-6-10-48)50-31-25-43(26-32-50)14-12-41-17-21-46(22-18-41)37-54-58(71)64-60(62-54)73-39-56(68)69/h1-37H,38-39H2,(H,66,67)(H,68,69)(H,61,63,70)(H,62,64,71)/b13-11+,14-12+,53-36-,54-37-.
What are the key properties of 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid?
2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 996.18 g/mol, XLogP of 12.38, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4Z)-4-[[4-[(E)-2-[4-[4-[(E)-2-[4-[(Z)-[2-(carboxymethylsulfanyl)-5-oxo-1H-imidazol-4-ylidene]methyl]phenyl]ethenyl]-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]methylidene]-5-oxo-1H-imidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 88559153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).