(5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde

C215H269N7O22S13 — CID 161220067

About (5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde

(5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde (PubChem CID 161220067) has the molecular formula C215H269N7O22S13 and a molecular weight of 3720.41 g/mol. Its IUPAC name is (5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde
• PubChem CID: 161220067
• Molecular Formula: C215H269N7O22S13
• Molecular Weight: 3720.41 g/mol
• Exact Mass: 3716.65
• IUPAC Name: (5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde
• SMILES: CCCCCCOc1cc(OCCCCCC)cc(C2(c3cc(OCCCCCC)cc(OCCCCCC)c3)c3cc(-c4ncc(/C=C5/SC(=S)N(CC)C5=O)s4)ccc3-c3sc4c5c(sc4c32)-c2ccc(-c3ncc(/C=C4/SC(=S)N(CC)C4=O)s3)cc2C5(c2cc(OCCCCCC)cc(OCCCCCC)c2)c2cc(OCCCCCC)cc(OCCCCCC)c2)c1.CCCCCCOc1cc(OCCCCCC)cc(C2(c3cc(OCCCCCC)cc(OCCCCCC)c3)c3cc(-c4ncc(C=O)s4)ccc3-c3sc4c5c(sc4c32)-c2ccc(-c3ncc(C=O)s3)cc2C5(c2cc(OCCCCCC)cc(OCCCCCC)c2)c2cc(OCCCCCC)cc(OCCCCCC)c2)c1.CCN1C(=O)CSC1=O
• InChI: InChI=1S/C110H136N4O10S8.C100H126N2O10S4.C5H7NO2S/c1-11-21-29-37-49-117-81-59-77(60-82(67-81)118-50-38-30-22-12-2)109(78-61-83(119-51-39-31-23-13-3)68-84(62-78)120-52-40-32-24-14-4)93-57-75(103-111-73-89(127-103)71-95-105(115)113(19-9)107(125)129-95)45-47-91(93)99-97(109)101-102(131-99)98-100(132-101)92-48-46-76(104-112-74-90(128-104)72-96-106(116)114(20-10)108(126)130-96)58-94(92)110(98,79-63-85(121-53-41-33-25-15-5)69-86(64-79)122-54-42-34-26-16-6)80-65-87(123-55-43-35-27-17-7)70-88(66-80)124-56-44-36-28-18-8;1-9-17-25-33-45-105-77-55-73(56-78(63-77)106-46-34-26-18-10-2)99(74-57-79(107-47-35-27-19-11-3)64-80(58-74)108-48-36-28-20-12-4)89-53-71(97-101-67-85(69-103)113-97)41-43-87(89)93-91(99)95-96(115-93)92-94(116-95)88-44-42-72(98-102-68-86(70-104)114-98)54-90(88)100(92,75-59-81(109-49-37-29-21-13-5)65-82(60-75)110-50-38-30-22-14-6)76-61-83(111-51-39-31-23-15-7)66-84(62-76)112-52-40-32-24-16-8;1-2-6-4(7)3-9-5(6)8/h45-48,57-74H,11-44,49-56H2,1-10H3;41-44,53-70H,9-40,45-52H2,1-8H3;2-3H2,1H3/b95-71+,96-72+
• InChIKey: UXJQPHSGZPFVQI-RNULFZJWSA-N
• XLogP: 61.99
• TPSA: 311.38 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 115
• Heavy Atoms: 257
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3720.41
LogP ≤ 5	61.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde?

The IUPAC name of (5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde (CID 161220067) is (5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde.

What is the SMILES notation for (5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde?

The canonical SMILES for (5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde is CCCCCCOc1cc(OCCCCCC)cc(C2(c3cc(OCCCCCC)cc(OCCCCCC)c3)c3cc(-c4ncc(/C=C5/SC(=S)N(CC)C5=O)s4)ccc3-c3sc4c5c(sc4c32)-c2ccc(-c3ncc(/C=C4/SC(=S)N(CC)C4=O)s3)cc2C5(c2cc(OCCCCCC)cc(OCCCCCC)c2)c2cc(OCCCCCC)cc(OCCCCCC)c2)c1.CCCCCCOc1cc(OCCCCCC)cc(C2(c3cc(OCCCCCC)cc(OCCCCCC)c3)c3cc(-c4ncc(C=O)s4)ccc3-c3sc4c5c(sc4c32)-c2ccc(-c3ncc(C=O)s3)cc2C5(c2cc(OCCCCCC)cc(OCCCCCC)c2)c2cc(OCCCCCC)cc(OCCCCCC)c2)c1.CCN1C(=O)CSC1=O.

What is the InChIKey of (5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde?

The InChIKey is UXJQPHSGZPFVQI-RNULFZJWSA-N. The full InChI is InChI=1S/C110H136N4O10S8.C100H126N2O10S4.C5H7NO2S/c1-11-21-29-37-49-117-81-59-77(60-82(67-81)118-50-38-30-22-12-2)109(78-61-83(119-51-39-31-23-13-3)68-84(62-78)120-52-40-32-24-14-4)93-57-75(103-111-73-89(127-103)71-95-105(115)113(19-9)107(125)129-95)45-47-91(93)99-97(109)101-102(131-99)98-100(132-101)92-48-46-76(104-112-74-90(128-104)72-96-106(116)114(20-10)108(126)130-96)58-94(92)110(98,79-63-85(121-53-41-33-25-15-5)69-86(64-79)122-54-42-34-26-16-6)80-65-87(123-55-43-35-27-17-7)70-88(66-80)124-56-44-36-28-18-8;1-9-17-25-33-45-105-77-55-73(56-78(63-77)106-46-34-26-18-10-2)99(74-57-79(107-47-35-27-19-11-3)64-80(58-74)108-48-36-28-20-12-4)89-53-71(97-101-67-85(69-103)113-97)41-43-87(89)93-91(99)95-96(115-93)92-94(116-95)88-44-42-72(98-102-68-86(70-104)114-98)54-90(88)100(92,75-59-81(109-49-37-29-21-13-5)65-82(60-75)110-50-38-30-22-14-6)76-61-83(111-51-39-31-23-15-7)66-84(62-76)112-52-40-32-24-16-8;1-2-6-4(7)3-9-5(6)8/h45-48,57-74H,11-44,49-56H2,1-10H3;41-44,53-70H,9-40,45-52H2,1-8H3;2-3H2,1H3/b95-71+,96-72+;;.

What are the key properties of (5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde?

(5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 3720.41 g/mol, XLogP of 61.99, 115 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-sulfanylidene-5-[[2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-[5-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,3-thiazol-2-yl]-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazol-5-yl]methylidene]-1,3-thiazolidin-4-one;3-ethyl-1,3-thiazolidine-2,4-dione;2-[3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-17-(5-formyl-1,3-thiazol-2-yl)-11,22-dithiahexacyclo[10.10.0.02,10.04,9.013,21.015,20]docosa-1(12),2(10),4(9),5,7,13(21),15(20),16,18-nonaen-6-yl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 161220067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).