2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole

C30H19BF2N4OS2 — CID 46242125

IUPAC2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole
SMILESCOc1ccc(C2=C3C=CC(c4nc5ccccc5s4)=[N+]3[B-](F)(F)n3c2ccc3-c2nc3ccccc3s2)cc1
InChIInChI=1S/C30H19BF2N4OS2/c1-38-19-12-10-18(11-13-19)28-22-14-16-24(29-34-20-6-2-4-8-26(20)39-29)36(22)31(32,33)37-23(28)15-17-25(37)30-35-21-7-3-5-9-27(21)40-30/h2-17H,1H3
InChIKeyNEFGSPROEZARMN-UHFFFAOYSA-N
MW564.45 g/mol
LogP7.45
Rot. Bonds4

About 2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole

2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole (PubChem CID 46242125) has the molecular formula C30H19BF2N4OS2 and a molecular weight of 564.45 g/mol. Its IUPAC name is 2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole
PubChem CID46242125
Molecular FormulaC30H19BF2N4OS2
Molecular Weight564.45 g/mol
Exact Mass564.11
IUPAC Name2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole
SMILESCOc1ccc(C2=C3C=CC(c4nc5ccccc5s4)=[N+]3[B-](F)(F)n3c2ccc3-c2nc3ccccc3s2)cc1
InChIInChI=1S/C30H19BF2N4OS2/c1-38-19-12-10-18(11-13-19)28-22-14-16-24(29-34-20-6-2-4-8-26(20)39-29)36(22)31(32,33)37-23(28)15-17-25(37)30-35-21-7-3-5-9-27(21)40-30/h2-17H,1H3
InChIKeyNEFGSPROEZARMN-UHFFFAOYSA-N
XLogP7.45
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.45
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole with MolForge

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Related Compounds

4-(1,3-Benzothiazol-2-ylmethyl)phenyl methyl ether
CID 15711316
2-[1-[1-[2-(4-Methoxyphenyl)ethyl]-4-piperidinyl]ethenyl]benzothiazole
CID 18930366
2-[1-(1,3-Benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5011383
2-[4-[2-(4-Methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190477
6-Fluoro-2-[4-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190779
6-Methoxy-2-[4-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190782
2-[4-[2-(4-Fluorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-methoxy-1,3-benzothiazole
CID 72190783
6-Methoxy-2-[4-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190784
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5377746
2-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]-1,3-benzothiazole
CID 12382489
2-[[2-(4-Methoxyphenyl)-4-phenyl-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56641875
difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
CID 139258906

Frequently Asked Questions

What is the IUPAC name of 2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole (CID 46242125) is 2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole is COc1ccc(C2=C3C=CC(c4nc5ccccc5s4)=[N+]3[B-](F)(F)n3c2ccc3-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole?
The InChIKey is NEFGSPROEZARMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BF2N4OS2/c1-38-19-12-10-18(11-13-19)28-22-14-16-24(29-34-20-6-2-4-8-26(20)39-29)36(22)31(32,33)37-23(28)15-17-25(37)30-35-21-7-3-5-9-27(21)40-30/h2-17H,1H3.
What are the key properties of 2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole?
2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole has a molecular weight of 564.45 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(1,3-benzothiazol-2-yl)-2,2-difluoro-8-(4-methoxyphenyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 46242125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).