tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate

C54H45BN6O3S12 — CID 141352310

IUPACtris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate
SMILESc1ccc2sc(SCC(COB(OCC(CSc3nc4ccccc4s3)CSc3nc4ccccc4s3)OCC(CSc3nc4ccccc4s3)CSc3nc4ccccc4s3)CSc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C54H45BN6O3S12/c1-7-19-43-37(13-1)56-49(71-43)65-28-34(29-66-50-57-38-14-2-8-20-44(38)72-50)25-62-55(63-26-35(30-67-51-58-39-15-3-9-21-45(39)73-51)31-68-52-59-40-16-4-10-22-46(40)74-52)64-27-36(32-69-53-60-41-17-5-11-23-47(41)75-53)33-70-54-61-42-18-6-12-24-48(42)76-54/h1-24,34-36H,25-33H2
InChIKeyUMXFOMMCBFTVIE-UHFFFAOYSA-N
MW1221.61 g/mol
LogP17.28
Rot. Bonds27

About tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate

tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate (PubChem CID 141352310) has the molecular formula C54H45BN6O3S12 and a molecular weight of 1221.61 g/mol. Its IUPAC name is tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate.

Molecular Properties

Compound Nametris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate
PubChem CID141352310
Molecular FormulaC54H45BN6O3S12
Molecular Weight1221.61 g/mol
Exact Mass1220.03
IUPAC Nametris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate
SMILESc1ccc2sc(SCC(COB(OCC(CSc3nc4ccccc4s3)CSc3nc4ccccc4s3)OCC(CSc3nc4ccccc4s3)CSc3nc4ccccc4s3)CSc3nc4ccccc4s3)nc2c1
InChIInChI=1S/C54H45BN6O3S12/c1-7-19-43-37(13-1)56-49(71-43)65-28-34(29-66-50-57-38-14-2-8-20-44(38)72-50)25-62-55(63-26-35(30-67-51-58-39-15-3-9-21-45(39)73-51)31-68-52-59-40-16-4-10-22-46(40)74-52)64-27-36(32-69-53-60-41-17-5-11-23-47(41)75-53)33-70-54-61-42-18-6-12-24-48(42)76-54/h1-24,34-36H,25-33H2
InChIKeyUMXFOMMCBFTVIE-UHFFFAOYSA-N
XLogP17.28
TPSA105.03 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.61
LogP ≤ 517.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate with MolForge

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Related Compounds

1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxy-N-methylpropan-2-amine
CID 107511245
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial
CID 54053495
3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-amine
CID 21478228
[1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate
CID 23180026
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-[(2S)-2-methyl-3-(4-methylphenyl)sulfanylpropyl]sulfanyl-1,3-benzothiazole
CID 101004249

Frequently Asked Questions

What is the IUPAC name of tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate?
The IUPAC name of tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate (CID 141352310) is tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate.
What is the SMILES notation for tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate?
The canonical SMILES for tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate is c1ccc2sc(SCC(COB(OCC(CSc3nc4ccccc4s3)CSc3nc4ccccc4s3)OCC(CSc3nc4ccccc4s3)CSc3nc4ccccc4s3)CSc3nc4ccccc4s3)nc2c1.
What is the InChIKey of tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate?
The InChIKey is UMXFOMMCBFTVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45BN6O3S12/c1-7-19-43-37(13-1)56-49(71-43)65-28-34(29-66-50-57-38-14-2-8-20-44(38)72-50)25-62-55(63-26-35(30-67-51-58-39-15-3-9-21-45(39)73-51)31-68-52-59-40-16-4-10-22-46(40)74-52)64-27-36(32-69-53-60-41-17-5-11-23-47(41)75-53)33-70-54-61-42-18-6-12-24-48(42)76-54/h1-24,34-36H,25-33H2.
What are the key properties of tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate?
tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate has a molecular weight of 1221.61 g/mol, XLogP of 17.28, 27 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate is sourced from PubChem (CID 141352310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).