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

C46H47N4O6S+ — CID 170528930

IUPAC2-[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
SMILESCCN(CC)c1cc(O)c(C2=C(O)/C(=C/C3=[N+](CCOC(=O)CCCNc4ccc(/C=C/c5nc6ccccc6s5)cc4)c4ccccc4C3(C)C)C2=O)c(O)c1
InChIInChI=1S/C46H46N4O6S/c1-5-49(6-2)31-26-36(51)42(37(52)27-31)43-44(54)32(45(43)55)28-39-46(3,4)33-12-7-9-14-35(33)50(39)24-25-56-41(53)16-11-23-47-30-20-17-29(18-21-30)19-22-40-48-34-13-8-10-15-38(34)57-40/h7-10,12-15,17-22,26-28H,5-6,11,16,23-25H2,1-4H3,(H3,47,48,51,52,54,55)/p+1
InChIKeyJVJHNYCGIYCQTQ-UHFFFAOYSA-O
MW783.97 g/mol
LogP9.01
Rot. Bonds15

About 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

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 (PubChem CID 170528930) has the molecular formula C46H47N4O6S+ and a molecular weight of 783.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170528930
Molecular FormulaC46H47N4O6S+
Molecular Weight783.97 g/mol
Exact Mass783.32
IUPAC Name2-[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
SMILESCCN(CC)c1cc(O)c(C2=C(O)/C(=C/C3=[N+](CCOC(=O)CCCNc4ccc(/C=C/c5nc6ccccc6s5)cc4)c4ccccc4C3(C)C)C2=O)c(O)c1
InChIInChI=1S/C46H46N4O6S/c1-5-49(6-2)31-26-36(51)42(37(52)27-31)43-44(54)32(45(43)55)28-39-46(3,4)33-12-7-9-14-35(33)50(39)24-25-56-41(53)16-11-23-47-30-20-17-29(18-21-30)19-22-40-48-34-13-8-10-15-38(34)57-40/h7-10,12-15,17-22,26-28H,5-6,11,16,23-25H2,1-4H3,(H3,47,48,51,52,54,55)/p+1
InChIKeyJVJHNYCGIYCQTQ-UHFFFAOYSA-O
XLogP9.01
TPSA135.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.97
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(4Z)-2-[1-butyl-2-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177438146
4-[2-[1-[3-[2-[2-[4-(diethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 59383266
[1-carboxy-4-[4-[2-[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]anilino]-4-oxobutyl]azanium
CID 132941594
4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[[3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methyl]-3-hydroxycyclobut-2-en-1-one
CID 162049389
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
CID 121278374
(4Z)-4-[[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 163355291
4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[3-carboxypropyl(methyl)amino]phenyl]-3-oxocyclobuten-1-olate
CID 101252092
6-[2-[(E)-2-[7-(diethylamino)-2-oxochromen-3-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 175678563
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
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-ethyl-3-methylanilino]ethanol
CID 17422398
2-[(E)-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]phenyl]ethenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 89433116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)c1cc(O)c(C2=C(O)/C(=C/C3=[N+](CCOC(=O)CCCNc4ccc(/C=C/c5nc6ccccc6s5)cc4)c4ccccc4C3(C)C)C2=O)c(O)c1.
What is the InChIKey of 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?
The InChIKey is JVJHNYCGIYCQTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H46N4O6S/c1-5-49(6-2)31-26-36(51)42(37(52)27-31)43-44(54)32(45(43)55)28-39-46(3,4)33-12-7-9-14-35(33)50(39)24-25-56-41(53)16-11-23-47-30-20-17-29(18-21-30)19-22-40-48-34-13-8-10-15-38(34)57-40/h7-10,12-15,17-22,26-28H,5-6,11,16,23-25H2,1-4H3,(H3,47,48,51,52,54,55)/p+1.
What are the key properties of 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?
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 has a molecular weight of 783.97 g/mol, XLogP of 9.01, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170528930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).