(5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C92H136N6O2S9 — CID 171400328

About (5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 171400328) has the molecular formula C92H136N6O2S9 and a molecular weight of 1646.74 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 171400328
• Molecular Formula: C92H136N6O2S9
• Molecular Weight: 1646.74 g/mol
• Exact Mass: 1644.82
• IUPAC Name: (5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCCCCc1c(/C=C/C=C2\SC(=S)N(CC)C2=O)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(/C=C/C=C7\SC(=S)N(CC)C7=O)sc6c5n(CC(CCCCCCCC)CCCCCCCCCC)c4c3n(CC(CCCCCC)CCCCCCCC)c21
• InChI: InChI=1S/C92H136N6O2S9/c1-9-17-23-29-34-37-40-45-51-59-69-71(61-53-63-73-89(99)95(15-7)91(101)105-73)103-87-81-85(107-83(69)87)75-77-78(94-109-93-77)76-80(79(75)97(81)65-67(55-47-28-22-14-6)56-48-42-32-26-20-12-4)98(66-68(57-49-43-33-27-21-13-5)58-50-44-39-36-31-25-19-11-3)82-86(76)108-84-70(60-52-46-41-38-35-30-24-18-10-2)72(104-88(82)84)62-54-64-74-90(100)96(16-8)92(102)106-74/h53-54,61-64,67-68H,9-52,55-60,65-66H2,1-8H3/b61-53+,62-54+,73-63-,74-64-
• InChIKey: GPVLNGLUMAHZAB-CXYDYUQRSA-N
• XLogP: 32.40
• TPSA: 76.26 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 58
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1646.74
LogP ≤ 5	32.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 171400328) is (5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCCCCc1c(/C=C/C=C2\SC(=S)N(CC)C2=O)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(/C=C/C=C7\SC(=S)N(CC)C7=O)sc6c5n(CC(CCCCCCCC)CCCCCCCCCC)c4c3n(CC(CCCCCC)CCCCCCCC)c21.

What is the InChIKey of (5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is GPVLNGLUMAHZAB-CXYDYUQRSA-N. The full InChI is InChI=1S/C92H136N6O2S9/c1-9-17-23-29-34-37-40-45-51-59-69-71(61-53-63-73-89(99)95(15-7)91(101)105-73)103-87-81-85(107-83(69)87)75-77-78(94-109-93-77)76-80(79(75)97(81)65-67(55-47-28-22-14-6)56-48-42-32-26-20-12-4)98(66-68(57-49-43-33-27-21-13-5)58-50-44-39-36-31-25-19-11-3)82-86(76)108-84-70(60-52-46-41-38-35-30-24-18-10-2)72(104-88(82)84)62-54-64-74-90(100)96(16-8)92(102)106-74/h53-54,61-64,67-68H,9-52,55-60,65-66H2,1-8H3/b61-53+,62-54+,73-63-,74-64-.

What are the key properties of (5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 1646.74 g/mol, XLogP of 32.40, 58 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-ethyl-5-[(E)-3-[23-[(E,3Z)-3-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)prop-1-enyl]-3-(2-hexyldecyl)-27-(2-octyldodecyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 171400328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).