[2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate

C43H28N2O4S2 — CID 169290014

IUPAC[2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate
SMILESCC1(C)c2cc(-c3nc4ccccc4s3)c(OC(=O)c3ccccc3)cc2-c2cc(OC(=O)c3ccccc3)c(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C43H28N2O4S2/c1-43(2)31-21-29(39-44-33-17-9-11-19-37(33)50-39)35(48-41(46)25-13-5-3-6-14-25)23-27(31)28-24-36(49-42(47)26-15-7-4-8-16-26)30(22-32(28)43)40-45-34-18-10-12-20-38(34)51-40/h3-24H,1-2H3
InChIKeyIFVGKQWVBVRLTI-UHFFFAOYSA-N
MW700.84 g/mol
LogP10.98
Rot. Bonds6

About [2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate

[2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate (PubChem CID 169290014) has the molecular formula C43H28N2O4S2 and a molecular weight of 700.84 g/mol. Its IUPAC name is [2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate.

Molecular Properties

Compound Name[2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate
PubChem CID169290014
Molecular FormulaC43H28N2O4S2
Molecular Weight700.84 g/mol
Exact Mass700.15
IUPAC Name[2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate
SMILESCC1(C)c2cc(-c3nc4ccccc4s3)c(OC(=O)c3ccccc3)cc2-c2cc(OC(=O)c3ccccc3)c(-c3nc4ccccc4s3)cc21
InChIInChI=1S/C43H28N2O4S2/c1-43(2)31-21-29(39-44-33-17-9-11-19-37(33)50-39)35(48-41(46)25-13-5-3-6-14-25)23-27(31)28-24-36(49-42(47)26-15-7-4-8-16-26)30(22-32(28)43)40-45-34-18-10-12-20-38(34)51-40/h3-24H,1-2H3
InChIKeyIFVGKQWVBVRLTI-UHFFFAOYSA-N
XLogP10.98
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
[2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate
CID 3544974
[2-(1,3-benzothiazol-2-yl)phenyl] 2-phenylacetate
CID 7936333
3-(1,3-benzothiazol-2-yl)-4-hydroxybenzoic acid
CID 141481149
[2-(1,3-benzothiazol-2-yl)phenyl] 2,2-dimethylbutanoate
CID 58291241
bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate
CID 66591523
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
N-[2-(1,3-benzothiazol-2-yl)-4-ethylphenyl]acetamide
CID 132574675
[2-(1,3-benzothiazol-2-yl)phenyl] 2-ethoxypyridine-3-carboxylate
CID 7936346
[2-(1,3-benzothiazol-2-yl)phenyl] 2-diphenylphosphanylbenzoate
CID 122207005
2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid
CID 28692152

Frequently Asked Questions

What is the IUPAC name of [2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate?
The IUPAC name of [2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate (CID 169290014) is [2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate.
What is the SMILES notation for [2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate?
The canonical SMILES for [2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate is CC1(C)c2cc(-c3nc4ccccc4s3)c(OC(=O)c3ccccc3)cc2-c2cc(OC(=O)c3ccccc3)c(-c3nc4ccccc4s3)cc21.
What is the InChIKey of [2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate?
The InChIKey is IFVGKQWVBVRLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2O4S2/c1-43(2)31-21-29(39-44-33-17-9-11-19-37(33)50-39)35(48-41(46)25-13-5-3-6-14-25)23-27(31)28-24-36(49-42(47)26-15-7-4-8-16-26)30(22-32(28)43)40-45-34-18-10-12-20-38(34)51-40/h3-24H,1-2H3.
What are the key properties of [2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate?
[2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate has a molecular weight of 700.84 g/mol, XLogP of 10.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-bis(1,3-benzothiazol-2-yl)-6-benzoyloxy-9,9-dimethylfluoren-3-yl] benzoate is sourced from PubChem (CID 169290014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).