[3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid

C33H36BN2O4S+ — CID 122217088

IUPAC[3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid
SMILESCCCCN(CCCC)c1ccc(C2=C(O)C(=Cc3sc4ccccc4[n+]3Cc3cccc(B(O)O)c3)C2=O)cc1
InChIInChI=1S/C33H35BN2O4S/c1-3-5-18-35(19-6-4-2)26-16-14-24(15-17-26)31-32(37)27(33(31)38)21-30-36(28-12-7-8-13-29(28)41-30)22-23-10-9-11-25(20-23)34(39)40/h7-17,20-21,39-40H,3-6,18-19,22H2,1-2H3/p+1
InChIKeyXGVXIUMJYLZOPZ-UHFFFAOYSA-O
MW567.54 g/mol
LogP5.26
Rot. Bonds12

About [3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid

[3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid (PubChem CID 122217088) has the molecular formula C33H36BN2O4S+ and a molecular weight of 567.54 g/mol. Its IUPAC name is [3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid
PubChem CID122217088
Molecular FormulaC33H36BN2O4S+
Molecular Weight567.54 g/mol
Exact Mass567.25
IUPAC Name[3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid
SMILESCCCCN(CCCC)c1ccc(C2=C(O)C(=Cc3sc4ccccc4[n+]3Cc3cccc(B(O)O)c3)C2=O)cc1
InChIInChI=1S/C33H35BN2O4S/c1-3-5-18-35(19-6-4-2)26-16-14-24(15-17-26)31-32(37)27(33(31)38)21-30-36(28-12-7-8-13-29(28)41-30)22-23-10-9-11-25(20-23)34(39)40/h7-17,20-21,39-40H,3-6,18-19,22H2,1-2H3/p+1
InChIKeyXGVXIUMJYLZOPZ-UHFFFAOYSA-O
XLogP5.26
TPSA84.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid 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

(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-[4-(dibutylamino)phenyl]phenyl]boronic acid
CID 70971873
(4E)-2-[4-(dibutylamino)phenyl]-4-[[7-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3,8,8-tetramethylpyrrolo[2,3-e]indol-2-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 132511772
[4-(dibutylamino)phenyl]boronic acid
CID 130141719
1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 102507856
3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one
CID 136778056
N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57395970
4-[(5-chloro-3-dodecyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-[(3-dodecyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123211920
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
CID 5477219
4-[2-(3-benzyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 54065591
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
N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
CID 58900947

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid (CID 122217088) is [3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid is CCCCN(CCCC)c1ccc(C2=C(O)C(=Cc3sc4ccccc4[n+]3Cc3cccc(B(O)O)c3)C2=O)cc1.
What is the InChIKey of [3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid?
The InChIKey is XGVXIUMJYLZOPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H35BN2O4S/c1-3-5-18-35(19-6-4-2)26-16-14-24(15-17-26)31-32(37)27(33(31)38)21-30-36(28-12-7-8-13-29(28)41-30)22-23-10-9-11-25(20-23)34(39)40/h7-17,20-21,39-40H,3-6,18-19,22H2,1-2H3/p+1.
What are the key properties of [3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid?
[3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid has a molecular weight of 567.54 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 122217088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).