2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium

C44H47N4O4S+ — CID 154595452

IUPAC2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
SMILESCCN(CC)c1ccc(C2=C(O)C(=C3C=CC(=[N+](CC)CCOC(=O)CCCN(C)c4ccc(/C=C/c5nc6ccccc6s5)cc4)C=C3)C2=O)cc1
InChIInChI=1S/C44H46N4O4S/c1-5-47(6-2)35-23-17-32(18-24-35)41-43(50)42(44(41)51)33-19-25-36(26-20-33)48(7-3)29-30-52-40(49)13-10-28-46(4)34-21-14-31(15-22-34)16-27-39-45-37-11-8-9-12-38(37)53-39/h8-9,11-12,14-27H,5-7,10,13,28-30H2,1-4H3/p+1/b27-16+
InChIKeyGMGRMXDZYCKUQE-JVWAILMASA-O
MW727.95 g/mol
LogP8.52
Rot. Bonds15

About 2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium

2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium (PubChem CID 154595452) has the molecular formula C44H47N4O4S+ and a molecular weight of 727.95 g/mol. Its IUPAC name is 2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium.

Molecular Properties

Compound Name2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
PubChem CID154595452
Molecular FormulaC44H47N4O4S+
Molecular Weight727.95 g/mol
Exact Mass727.33
IUPAC Name2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
SMILESCCN(CC)c1ccc(C2=C(O)C(=C3C=CC(=[N+](CC)CCOC(=O)CCCN(C)c4ccc(/C=C/c5nc6ccccc6s5)cc4)C=C3)C2=O)cc1
InChIInChI=1S/C44H46N4O4S/c1-5-47(6-2)35-23-17-32(18-24-35)41-43(50)42(44(41)51)33-19-25-36(26-20-33)48(7-3)29-30-52-40(49)13-10-28-46(4)34-21-14-31(15-22-34)16-27-39-45-37-11-8-9-12-38(37)53-39/h8-9,11-12,14-27H,5-7,10,13,28-30H2,1-4H3/p+1/b27-16+
InChIKeyGMGRMXDZYCKUQE-JVWAILMASA-O
XLogP8.52
TPSA85.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.95
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium with MolForge

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Related Compounds

2-[2-[(Z)-[3-[4-(diethylamino)-2,6-dihydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]ethyl 4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]anilino]butanoate
CID 170528930
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
CID 121278374
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid
CID 24814522
ethyl 2-[2-(1,3-benzothiazol-2-yl)ethenyl-(2-hexoxy-2-oxoethyl)amino]acetate
CID 89190970
4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]-N,N-diethylaniline
CID 3626172
(E)-4-(1,3-benzothiazol-2-yl)-5-[4-(diethylamino)phenyl]pent-4-enoate
CID 7939346
[4-[3-[4-[bis(4-ethoxy-4-oxobutyl)amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]cyclohexa-2,5-dien-1-ylidene]-bis(4-ethoxy-4-oxobutyl)azanium
CID 89016802
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate
CID 102454644
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol
CID 17422398

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium?
The IUPAC name of 2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium (CID 154595452) is 2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium.
What is the SMILES notation for 2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium?
The canonical SMILES for 2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium is CCN(CC)c1ccc(C2=C(O)C(=C3C=CC(=[N+](CC)CCOC(=O)CCCN(C)c4ccc(/C=C/c5nc6ccccc6s5)cc4)C=C3)C2=O)cc1.
What is the InChIKey of 2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium?
The InChIKey is GMGRMXDZYCKUQE-JVWAILMASA-O. The full InChI is InChI=1S/C44H46N4O4S/c1-5-47(6-2)35-23-17-32(18-24-35)41-43(50)42(44(41)51)33-19-25-36(26-20-33)48(7-3)29-30-52-40(49)13-10-28-46(4)34-21-14-31(15-22-34)16-27-39-45-37-11-8-9-12-38(37)53-39/h8-9,11-12,14-27H,5-7,10,13,28-30H2,1-4H3/p+1/b27-16+.
What are the key properties of 2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium?
2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium has a molecular weight of 727.95 g/mol, XLogP of 8.52, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylanilino]butanoyloxy]ethyl-[4-[3-[4-(diethylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium is sourced from PubChem (CID 154595452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).