N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide

C62H68N7O2S6+ — CID 169075320

IUPACN-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide
SMILESCCCCCCc1cc(-c2cc(SCCNC(=O)CCCC[n+]3c(/C=C4/C(=O)C(/C=C5\Sc6ccccc6N5CCCC)=C4C(=C=N)C#N)sc4ccccc43)c(-c3cc(CCCCCC)c(C)s3)c3nsnc23)sc1C
InChIInChI=1S/C62H67N7O2S6/c1-6-9-12-14-22-42-33-52(73-40(42)4)45-35-53(59(61-60(45)66-77-67-61)54-34-43(41(5)74-54)23-15-13-10-7-2)72-32-29-65-55(70)28-20-21-31-69-49-25-17-19-27-51(49)76-57(69)37-47-58(44(38-63)39-64)46(62(47)71)36-56-68(30-11-8-3)48-24-16-18-26-50(48)75-56/h16-19,24-27,33-37,63H,6-15,20-23,28-32H2,1-5H3/p+1
InChIKeyDHZJXMXFSMXGOW-UHFFFAOYSA-O
MW1135.67 g/mol
LogP16.81
Rot. Bonds27

About N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide

N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide (PubChem CID 169075320) has the molecular formula C62H68N7O2S6+ and a molecular weight of 1135.67 g/mol. Its IUPAC name is N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide.

Molecular Properties

Compound NameN-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide
PubChem CID169075320
Molecular FormulaC62H68N7O2S6+
Molecular Weight1135.67 g/mol
Exact Mass1134.38
IUPAC NameN-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide
SMILESCCCCCCc1cc(-c2cc(SCCNC(=O)CCCC[n+]3c(/C=C4/C(=O)C(/C=C5\Sc6ccccc6N5CCCC)=C4C(=C=N)C#N)sc4ccccc43)c(-c3cc(CCCCCC)c(C)s3)c3nsnc23)sc1C
InChIInChI=1S/C62H67N7O2S6/c1-6-9-12-14-22-42-33-52(73-40(42)4)45-35-53(59(61-60(45)66-77-67-61)54-34-43(41(5)74-54)23-15-13-10-7-2)72-32-29-65-55(70)28-20-21-31-69-49-25-17-19-27-51(49)76-57(69)37-47-58(44(38-63)39-64)46(62(47)71)36-56-68(30-11-8-3)48-24-16-18-26-50(48)75-56/h16-19,24-27,33-37,63H,6-15,20-23,28-32H2,1-5H3/p+1
InChIKeyDHZJXMXFSMXGOW-UHFFFAOYSA-O
XLogP16.81
TPSA126.71 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.67
LogP ≤ 516.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4E)-2-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-4-[[3-[4-[3-[(4-ethyl-7-methyl-2,1,3-benzothiadiazol-6-yl)sulfanyl]propanoylamino]butyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
CID 169075331
2-[4-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile
CID 136811996
[2-cyano-2-[(4Z)-4-[(3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(Z)-(3-dodecyl-1,3-benzothiazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]ethenylidene]azanide
CID 177451698
[2-[(4E)-4-[[1-[4-[3-[[4,7-bis(5-ethyl-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]propanoylamino]butyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-2-cyanoethenylidene]azanide
CID 169075387
(2Z)-3-heptyl-2-[(3-heptyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole
CID 22090098
2-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[5-[3-[(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione
CID 101175197
3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate
CID 75065022
4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 58783071
2-[4-[(3-dodecyl-1,3-benzoselenazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-1,3-benzoselenazol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]-3-iminoprop-2-enenitrile
CID 136677617
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole
CID 177477613
triethyl-[3-[2-[(E,3E)-3-(3-hexadecyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium
CID 23104964
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole iodide
CID 138398295

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide?
The IUPAC name of N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide (CID 169075320) is N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide.
What is the SMILES notation for N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide?
The canonical SMILES for N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide is CCCCCCc1cc(-c2cc(SCCNC(=O)CCCC[n+]3c(/C=C4/C(=O)C(/C=C5\Sc6ccccc6N5CCCC)=C4C(=C=N)C#N)sc4ccccc43)c(-c3cc(CCCCCC)c(C)s3)c3nsnc23)sc1C.
What is the InChIKey of N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide?
The InChIKey is DHZJXMXFSMXGOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H67N7O2S6/c1-6-9-12-14-22-42-33-52(73-40(42)4)45-35-53(59(61-60(45)66-77-67-61)54-34-43(41(5)74-54)23-15-13-10-7-2)72-32-29-65-55(70)28-20-21-31-69-49-25-17-19-27-51(49)76-57(69)37-47-58(44(38-63)39-64)46(62(47)71)36-56-68(30-11-8-3)48-24-16-18-26-50(48)75-56/h16-19,24-27,33-37,63H,6-15,20-23,28-32H2,1-5H3/p+1.
What are the key properties of N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide?
N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide has a molecular weight of 1135.67 g/mol, XLogP of 16.81, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4,7-bis(4-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-5-yl]sulfanyl]ethyl]-5-[2-[(E)-[3-[(Z)-(3-butyl-1,3-benzothiazol-2-ylidene)methyl]-2-(1-cyano-2-iminoethenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]pentanamide is sourced from PubChem (CID 169075320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).