2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione

C184H182F4N10O20S3 — CID 172947582

About 2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione

2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione (PubChem CID 172947582) has the molecular formula C184H182F4N10O20S3 and a molecular weight of 3025.72 g/mol. Its IUPAC name is 2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione
• PubChem CID: 172947582
• Molecular Formula: C184H182F4N10O20S3
• Molecular Weight: 3025.72 g/mol
• Exact Mass: 3023.26
• IUPAC Name: 2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione
• SMILES: C=CC(=O)OCCCCOc1ccc(/C(F)=C(\F)c2ccc(-c3ccc(C4CC(CCCCOC(=O)C=C)CC(CCCCOC(=O)C=C)C4)cc3/C=N/Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)cc1.C=CC(=O)OCCOc1cccc2sc(N(CCCCCCS)/N=C/c3cc(-c4ccc(OCCCCC)cc4)ccc3-c3ccc4c(F)c(C#Cc5ccc(OCCOC(=O)CCOC(=O)C=C)cc5)ccc4c3F)nc12.C=CCOCCCCCCCCOc1ccc(C#Cc2ccc(/C=C/c3ccc(-c4ccc(CCN5C(=O)C=CC5=O)cc4)cc3)cc2/C=N/N=C/c2ccc3c(c2)c2ccccc2n3CC)cc1
• InChI: InChI=1S/C62H61F2N3O9S2.C61H63F2N3O7S.C61H58N4O4/c1-4-7-11-34-71-49-26-20-44(21-27-49)46-23-28-50(47(41-46)42-65-67(33-10-8-9-12-40-77)62-66-61-54(14-13-15-55(61)78-62)73-37-39-75-57(69)6-3)51-30-31-52-53(60(51)64)29-22-45(59(52)63)19-16-43-17-24-48(25-18-43)72-36-38-76-58(70)32-35-74-56(68)5-2;1-4-56(67)71-32-11-9-15-42-35-43(16-10-12-33-72-57(68)5-2)37-51(36-42)49-27-30-54(52(39-49)40-64-66-61-65-55(41-74-61)50-24-19-44-17-7-8-18-48(44)38-50)45-20-22-46(23-21-45)59(62)60(63)47-25-28-53(29-26-47)70-31-13-14-34-73-58(69)6-3;1-3-39-68-40-11-7-5-6-8-12-41-69-55-32-23-47(24-33-55)19-30-53-31-22-49(42-54(53)45-63-62-44-50-25-34-59-57(43-50)56-13-9-10-14-58(56)64(59)4-2)16-15-46-17-26-51(27-18-46)52-28-20-48(21-29-52)37-38-65-60(66)35-36-61(65)67/h5-6,13-15,17-18,20-31,41-42,77H,2-4,7-12,32-40H2,1H3;4-8,17-30,38-43,51H,1-3,9-16,31-37H2,(H,65,66);3,9-10,13-18,20-29,31-36,42-45H,1,4-8,11-12,37-41H2,2H3/b65-42+;60-59+,64-40+;16-15+,62-44+,63-45+
• InChIKey: LOXZNUJAXMMMKC-FNEXQHEOSA-N
• XLogP: 41.43
• TPSA: 345.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 78
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3025.72
LogP ≤ 5	41.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione?

The IUPAC name of 2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione (CID 172947582) is 2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione.

What is the SMILES notation for 2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione?

The canonical SMILES for 2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione is C=CC(=O)OCCCCOc1ccc(/C(F)=C(\F)c2ccc(-c3ccc(C4CC(CCCCOC(=O)C=C)CC(CCCCOC(=O)C=C)C4)cc3/C=N/Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)cc1.C=CC(=O)OCCOc1cccc2sc(N(CCCCCCS)/N=C/c3cc(-c4ccc(OCCCCC)cc4)ccc3-c3ccc4c(F)c(C#Cc5ccc(OCCOC(=O)CCOC(=O)C=C)cc5)ccc4c3F)nc12.C=CCOCCCCCCCCOc1ccc(C#Cc2ccc(/C=C/c3ccc(-c4ccc(CCN5C(=O)C=CC5=O)cc4)cc3)cc2/C=N/N=C/c2ccc3c(c2)c2ccccc2n3CC)cc1.

What is the InChIKey of 2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione?

The InChIKey is LOXZNUJAXMMMKC-FNEXQHEOSA-N. The full InChI is InChI=1S/C62H61F2N3O9S2.C61H63F2N3O7S.C61H58N4O4/c1-4-7-11-34-71-49-26-20-44(21-27-49)46-23-28-50(47(41-46)42-65-67(33-10-8-9-12-40-77)62-66-61-54(14-13-15-55(61)78-62)73-37-39-75-57(69)6-3)51-30-31-52-53(60(51)64)29-22-45(59(52)63)19-16-43-17-24-48(25-18-43)72-36-38-76-58(70)32-35-74-56(68)5-2;1-4-56(67)71-32-11-9-15-42-35-43(16-10-12-33-72-57(68)5-2)37-51(36-42)49-27-30-54(52(39-49)40-64-66-61-65-55(41-74-61)50-24-19-44-17-7-8-18-48(44)38-50)45-20-22-46(23-21-45)59(62)60(63)47-25-28-53(29-26-47)70-31-13-14-34-73-58(69)6-3;1-3-39-68-40-11-7-5-6-8-12-41-69-55-32-23-47(24-33-55)19-30-53-31-22-49(42-54(53)45-63-62-44-50-25-34-59-57(43-50)56-13-9-10-14-58(56)64(59)4-2)16-15-46-17-26-51(27-18-46)52-28-20-48(21-29-52)37-38-65-60(66)35-36-61(65)67/h5-6,13-15,17-18,20-31,41-42,77H,2-4,7-12,32-40H2,1H3;4-8,17-30,38-43,51H,1-3,9-16,31-37H2,(H,65,66);3,9-10,13-18,20-29,31-36,42-45H,1,4-8,11-12,37-41H2,2H3/b65-42+;60-59+,64-40+;16-15+,62-44+,63-45+.

What are the key properties of 2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione?

2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione has a molecular weight of 3025.72 g/mol, XLogP of 41.43, 78 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[1,5-difluoro-6-[4-(4-pentoxyphenyl)-2-[(E)-[[4-(2-prop-2-enoyloxyethoxy)-1,3-benzothiazol-2-yl]-(6-sulfanylhexyl)hydrazinylidene]methyl]phenyl]naphthalen-2-yl]ethynyl]phenoxy]ethyl 3-prop-2-enoyloxypropanoate;4-[3-[4-[4-[(E)-1,2-difluoro-2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethenyl]phenyl]-3-[(E)-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]-5-(4-prop-2-enoyloxybutyl)cyclohexyl]butyl prop-2-enoate;1-[2-[4-[4-[(E)-2-[3-[(E)-[(E)-(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]methyl]-4-[2-[4-(8-prop-2-enoxyoctoxy)phenyl]ethynyl]phenyl]ethenyl]phenyl]phenyl]ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 172947582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).