(5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile

C118H146N6O12S4 — CID 153448687

IUPAC(5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile
SMILESCCCCCCOc1cc(OCCCCCC)cc(C2(c3cc(OCCCCCC)cc(OCCCCCC)c3)c3cc(-c4ncc(/C=C5/C(=O)N(CC)C(=O)C(C#N)C5C)s4)ccc3-c3sc4c5c(sc4c32)-c2ccc(-c3ncc(/C=C4/C(=O)N(CC)C(=O)C(C#N)C4C)s3)cc2C5(c2cc(OCCCCCC)cc(OCCCCCC)c2)c2cc(OCCCCCC)cc(OCCCCCC)c2)c1
InChIInChI=1S/C118H146N6O12S4/c1-13-23-31-39-51-129-87-61-83(62-88(69-87)130-52-40-32-24-14-2)117(84-63-89(131-53-41-33-25-15-3)70-90(64-84)132-54-42-34-26-16-4)103-59-81(111-121-77-95(137-111)73-99-79(11)101(75-119)115(127)123(21-9)113(99)125)47-49-97(103)107-105(117)109-110(139-107)106-108(140-109)98-50-48-82(112-122-78-96(138-112)74-100-80(12)102(76-120)116(128)124(22-10)114(100)126)60-104(98)118(106,85-65-91(133-55-43-35-27-17-5)71-92(66-85)134-56-44-36-28-18-6)86-67-93(135-57-45-37-29-19-7)72-94(68-86)136-58-46-38-30-20-8/h47-50,59-74,77-80,101-102H,13-46,51-58H2,1-12H3/b99-73+,100-74+
InChIKeyRGIFDXMIUDUOSK-UHBZGDOGSA-N
MW1968.76 g/mol
LogP30.70
Rot. Bonds58

About (5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile

(5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile (PubChem CID 153448687) has the molecular formula C118H146N6O12S4 and a molecular weight of 1968.76 g/mol. Its IUPAC name is (5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile
PubChem CID153448687
Molecular FormulaC118H146N6O12S4
Molecular Weight1968.76 g/mol
Exact Mass1966.99
IUPAC Name(5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile
SMILESCCCCCCOc1cc(OCCCCCC)cc(C2(c3cc(OCCCCCC)cc(OCCCCCC)c3)c3cc(-c4ncc(/C=C5/C(=O)N(CC)C(=O)C(C#N)C5C)s4)ccc3-c3sc4c5c(sc4c32)-c2ccc(-c3ncc(/C=C4/C(=O)N(CC)C(=O)C(C#N)C4C)s3)cc2C5(c2cc(OCCCCCC)cc(OCCCCCC)c2)c2cc(OCCCCCC)cc(OCCCCCC)c2)c1
InChIInChI=1S/C118H146N6O12S4/c1-13-23-31-39-51-129-87-61-83(62-88(69-87)130-52-40-32-24-14-2)117(84-63-89(131-53-41-33-25-15-3)70-90(64-84)132-54-42-34-26-16-4)103-59-81(111-121-77-95(137-111)73-99-79(11)101(75-119)115(127)123(21-9)113(99)125)47-49-97(103)107-105(117)109-110(139-107)106-108(140-109)98-50-48-82(112-122-78-96(138-112)74-100-80(12)102(76-120)116(128)124(22-10)114(100)126)60-104(98)118(106,85-65-91(133-55-43-35-27-17-5)71-92(66-85)134-56-44-36-28-18-6)86-67-93(135-57-45-37-29-19-7)72-94(68-86)136-58-46-38-30-20-8/h47-50,59-74,77-80,101-102H,13-46,51-58H2,1-12H3/b99-73+,100-74+
InChIKeyRGIFDXMIUDUOSK-UHBZGDOGSA-N
XLogP30.70
TPSA221.96 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds58
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001968.76
LogP ≤ 530.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile?
The IUPAC name of (5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile (CID 153448687) is (5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile is CCCCCCOc1cc(OCCCCCC)cc(C2(c3cc(OCCCCCC)cc(OCCCCCC)c3)c3cc(-c4ncc(/C=C5/C(=O)N(CC)C(=O)C(C#N)C5C)s4)ccc3-c3sc4c5c(sc4c32)-c2ccc(-c3ncc(/C=C4/C(=O)N(CC)C(=O)C(C#N)C4C)s3)cc2C5(c2cc(OCCCCCC)cc(OCCCCCC)c2)c2cc(OCCCCCC)cc(OCCCCCC)c2)c1.
What is the InChIKey of (5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile?
The InChIKey is RGIFDXMIUDUOSK-UHBZGDOGSA-N. The full InChI is InChI=1S/C118H146N6O12S4/c1-13-23-31-39-51-129-87-61-83(62-88(69-87)130-52-40-32-24-14-2)117(84-63-89(131-53-41-33-25-15-3)70-90(64-84)132-54-42-34-26-16-4)103-59-81(111-121-77-95(137-111)73-99-79(11)101(75-119)115(127)123(21-9)113(99)125)47-49-97(103)107-105(117)109-110(139-107)106-108(140-109)98-50-48-82(112-122-78-96(138-112)74-100-80(12)102(76-120)116(128)124(22-10)114(100)126)60-104(98)118(106,85-65-91(133-55-43-35-27-17-5)71-92(66-85)134-56-44-36-28-18-6)86-67-93(135-57-45-37-29-19-7)72-94(68-86)136-58-46-38-30-20-8/h47-50,59-74,77-80,101-102H,13-46,51-58H2,1-12H3/b99-73+,100-74+.
What are the key properties of (5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile?
(5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile has a molecular weight of 1968.76 g/mol, XLogP of 30.70, 58 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[17-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxopiperidin-3-ylidene)methyl]-1,3-thiazol-2-yl]-3,3,14,14-tetrakis(3,5-dihexoxyphenyl)-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-ethyl-4-methyl-2,6-dioxopiperidine-3-carbonitrile is sourced from PubChem (CID 153448687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).