2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C66H76N2O4S2 — CID 122390338

IUPAC2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(/C=C5\SC(=S)N(CC(=O)O)C5=O)o4)cc3)c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)cc21
InChIInChI=1S/C66H76N2O4S2/c1-5-9-13-21-39-65(40-22-14-10-6-2)56-27-19-17-25-52(56)54-36-33-49(43-58(54)65)68(48-31-29-47(30-32-48)60-38-35-51(72-60)45-61-63(71)67(46-62(69)70)64(73)74-61)50-34-37-55-53-26-18-20-28-57(53)66(59(55)44-50,41-23-15-11-7-3)42-24-16-12-8-4/h17-20,25-38,43-45H,5-16,21-24,39-42,46H2,1-4H3,(H,69,70)/b61-45-
InChIKeyRJLJROORUBIWLH-UBXQPOIZSA-N
MW1025.48 g/mol
LogP19.12
Rot. Bonds27

About 2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 122390338) has the molecular formula C66H76N2O4S2 and a molecular weight of 1025.48 g/mol. Its IUPAC name is 2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID122390338
Molecular FormulaC66H76N2O4S2
Molecular Weight1025.48 g/mol
Exact Mass1024.52
IUPAC Name2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(/C=C5\SC(=S)N(CC(=O)O)C5=O)o4)cc3)c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)cc21
InChIInChI=1S/C66H76N2O4S2/c1-5-9-13-21-39-65(40-22-14-10-6-2)56-27-19-17-25-52(56)54-36-33-49(43-58(54)65)68(48-31-29-47(30-32-48)60-38-35-51(72-60)45-61-63(71)67(46-62(69)70)64(73)74-61)50-34-37-55-53-26-18-20-28-57(53)66(59(55)44-50,41-23-15-11-7-3)42-24-16-12-8-4/h17-20,25-38,43-45H,5-16,21-24,39-42,46H2,1-4H3,(H,69,70)/b61-45-
InChIKeyRJLJROORUBIWLH-UBXQPOIZSA-N
XLogP19.12
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.48
LogP ≤ 519.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

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Related Compounds

2-[(5E)-5-[[4-[[(E)-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]methylideneamino]-propylamino]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 90065689
ethyl 2-[(5E)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 58643228
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
CID 101050467
3-(3-hydroxypropyl)-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 75114437
3-[5-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 2293472
2-[5-[[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4190166
butyl 4-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 124650608
2-N-[7-[5-[7-[bis[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]amino]-9,9-dihexylfluoren-2-yl]-1,3,4-oxadiazol-2-yl]-9,9-dihexylfluoren-2-yl]-2-N-[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]-9,9-dihexyl-7-N,7-N-diphenylfluorene-2,7-diamine
CID 57384197
N,N-dimethyl-4-[5-[(Z)-[4-oxo-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzamide
CID 176596901
6-[(5Z)-4-oxo-5-[[5-(4-propan-2-ylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 23474793
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 122390338) is 2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(/C=C5\SC(=S)N(CC(=O)O)C5=O)o4)cc3)c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)cc21.
What is the InChIKey of 2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is RJLJROORUBIWLH-UBXQPOIZSA-N. The full InChI is InChI=1S/C66H76N2O4S2/c1-5-9-13-21-39-65(40-22-14-10-6-2)56-27-19-17-25-52(56)54-36-33-49(43-58(54)65)68(48-31-29-47(30-32-48)60-38-35-51(72-60)45-61-63(71)67(46-62(69)70)64(73)74-61)50-34-37-55-53-26-18-20-28-57(53)66(59(55)44-50,41-23-15-11-7-3)42-24-16-12-8-4/h17-20,25-38,43-45H,5-16,21-24,39-42,46H2,1-4H3,(H,69,70)/b61-45-.
What are the key properties of 2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 1025.48 g/mol, XLogP of 19.12, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[5-[4-[bis(9,9-dihexylfluoren-2-yl)amino]phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 122390338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).