2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid

C247H254N12O19S8 — CID 159417058

About 2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid

2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid (PubChem CID 159417058) has the molecular formula C247H254N12O19S8 and a molecular weight of 3951.35 g/mol. Its IUPAC name is 2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid
• PubChem CID: 159417058
• Molecular Formula: C247H254N12O19S8
• Molecular Weight: 3951.35 g/mol
• Exact Mass: 3947.70
• IUPAC Name: 2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid
• SMILES: C=C(OO)N1C(=O)/C(=C/c2ccc(-c3ccc(N(c4ccc5c(c4)C(CCCC)(CCCC)c4ccccc4-5)c4ccc5c(c4)C(CCCC)(CCCC)c4ccccc4-5)cc3)s2)C(=O)N(CC(=O)O)C1=S.CCCCC1(CCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(/C=C5\C(=O)N(c6ccc(SOOO)cc6)N=C5C(=O)O)s4)cc3)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21.CCCCC1(CCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(/C=C5\C(=O)N(c6ccccc6C(=O)O)N=C5C)s4)cc3)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21.CCCCC1(CCCC)c2ccccc2-c2ccc(N(c3ccc(/C=c4/s/c(=C5\SC(=S)N(CC)C5=O)n(CC(=O)O)c4=O)cc3)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21
• InChI: InChI=1S/C64H65N3O3S.C63H63N3O6S2.C61H63N3O6S2.C59H63N3O4S3/c1-6-10-36-63(37-11-7-2)55-23-17-14-20-49(55)51-33-30-46(40-57(51)63)66(47-31-34-52-50-21-15-18-24-56(50)64(38-12-8-3,39-13-9-4)58(52)41-47)45-28-26-44(27-29-45)60-35-32-48(71-60)42-54-43(5)65-67(61(54)68)59-25-19-16-22-53(59)62(69)70;1-5-9-35-62(36-10-6-2)54-19-15-13-17-49(54)51-32-27-45(39-56(51)62)65(46-28-33-52-50-18-14-16-20-55(50)63(37-11-7-3,38-12-8-4)57(52)40-46)43-23-21-42(22-24-43)58-34-31-48(73-58)41-53-59(61(68)69)64-66(60(53)67)44-25-29-47(30-26-44)74-72-71-70;1-6-10-32-60(33-11-7-2)51-20-16-14-18-46(51)48-29-26-43(36-53(48)60)64(44-27-30-49-47-19-15-17-21-52(47)61(34-12-8-3,35-13-9-4)54(49)37-44)42-24-22-41(23-25-42)55-31-28-45(72-55)38-50-57(67)62(39-56(65)66)59(71)63(58(50)68)40(5)70-69;1-6-11-31-58(32-12-7-2)47-21-17-15-19-43(47)45-29-27-41(36-49(45)58)62(42-28-30-46-44-20-16-18-22-48(44)59(33-13-8-3,34-14-9-4)50(46)37-42)40-25-23-39(24-26-40)35-51-54(65)61(38-52(63)64)56(68-51)53-55(66)60(10-5)57(67)69-53/h14-35,40-42H,6-13,36-39H2,1-5H3,(H,69,70);13-34,39-41,70H,5-12,35-38H2,1-4H3,(H,68,69);14-31,36-38,69H,5-13,32-35,39H2,1-4H3,(H,65,66);15-30,35-37H,6-14,31-34,38H2,1-5H3,(H,63,64)/b54-42-;53-41-;50-38+;51-35+,56-53-
• InChIKey: LPHFPNFWIJVONT-DPZKEIMNSA-N
• XLogP: 64.30
• TPSA: 378.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 81
• Heavy Atoms: 286
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3951.35
LogP ≤ 5	64.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid?

The IUPAC name of 2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid (CID 159417058) is 2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid.

What is the SMILES notation for 2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid?

The canonical SMILES for 2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid is C=C(OO)N1C(=O)/C(=C/c2ccc(-c3ccc(N(c4ccc5c(c4)C(CCCC)(CCCC)c4ccccc4-5)c4ccc5c(c4)C(CCCC)(CCCC)c4ccccc4-5)cc3)s2)C(=O)N(CC(=O)O)C1=S.CCCCC1(CCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(/C=C5\C(=O)N(c6ccc(SOOO)cc6)N=C5C(=O)O)s4)cc3)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21.CCCCC1(CCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(/C=C5\C(=O)N(c6ccccc6C(=O)O)N=C5C)s4)cc3)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21.CCCCC1(CCCC)c2ccccc2-c2ccc(N(c3ccc(/C=c4/s/c(=C5\SC(=S)N(CC)C5=O)n(CC(=O)O)c4=O)cc3)c3ccc4c(c3)C(CCCC)(CCCC)c3ccccc3-4)cc21.

What is the InChIKey of 2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid?

The InChIKey is LPHFPNFWIJVONT-DPZKEIMNSA-N. The full InChI is InChI=1S/C64H65N3O3S.C63H63N3O6S2.C61H63N3O6S2.C59H63N3O4S3/c1-6-10-36-63(37-11-7-2)55-23-17-14-20-49(55)51-33-30-46(40-57(51)63)66(47-31-34-52-50-21-15-18-24-56(50)64(38-12-8-3,39-13-9-4)58(52)41-47)45-28-26-44(27-29-45)60-35-32-48(71-60)42-54-43(5)65-67(61(54)68)59-25-19-16-22-53(59)62(69)70;1-5-9-35-62(36-10-6-2)54-19-15-13-17-49(54)51-32-27-45(39-56(51)62)65(46-28-33-52-50-18-14-16-20-55(50)63(37-11-7-3,38-12-8-4)57(52)40-46)43-23-21-42(22-24-43)58-34-31-48(73-58)41-53-59(61(68)69)64-66(60(53)67)44-25-29-47(30-26-44)74-72-71-70;1-6-10-32-60(33-11-7-2)51-20-16-14-18-46(51)48-29-26-43(36-53(48)60)64(44-27-30-49-47-19-15-17-21-52(47)61(34-12-8-3,35-13-9-4)54(49)37-44)42-24-22-41(23-25-42)55-31-28-45(72-55)38-50-57(67)62(39-56(65)66)59(71)63(58(50)68)40(5)70-69;1-6-11-31-58(32-12-7-2)47-21-17-15-19-43(47)45-29-27-41(36-49(45)58)62(42-28-30-46-44-20-16-18-22-48(44)59(33-13-8-3,34-14-9-4)50(46)37-42)40-25-23-39(24-26-40)35-51-54(65)61(38-52(63)64)56(68-51)53-55(66)60(10-5)57(67)69-53/h14-35,40-42H,6-13,36-39H2,1-5H3,(H,69,70);13-34,39-41,70H,5-12,35-38H2,1-4H3,(H,68,69);14-31,36-38,69H,5-13,32-35,39H2,1-4H3,(H,65,66);15-30,35-37H,6-14,31-34,38H2,1-5H3,(H,63,64)/b54-42-;53-41-;50-38+;51-35+,56-53-.

What are the key properties of 2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid?

2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 3951.35 g/mol, XLogP of 64.30, 81 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,5E)-5-[[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]methylidene]-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetic acid;2-[(5E)-5-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-(1-hydroperoxyethenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]acetic acid;2-[(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;(4Z)-4-[[5-[4-[bis(9,9-dibutylfluoren-2-yl)amino]phenyl]thiophen-2-yl]methylidene]-5-oxo-1-[4-(trioxidanylsulfanyl)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 159417058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).