1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine

C36H24N2S2 — CID 124529471

IUPAC1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine
SMILESC(=N/c1ccc2nc(SCc3ccc4c(c3)Cc3ccccc3-4)sc2c1)\c1c2ccccc2cc2ccccc12
InChIInChI=1S/C36H24N2S2/c1-4-10-29-26(9-1)19-27-17-23(13-15-32(27)29)22-39-36-38-34-16-14-28(20-35(34)40-36)37-21-33-30-11-5-2-7-24(30)18-25-8-3-6-12-31(25)33/h1-18,20-21H,19,22H2/b37-21+
InChIKeyNSMTYSZMORKRMP-FDALDRLYSA-N
MW548.74 g/mol
LogP10.22
Rot. Bonds5

About 1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine

1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine (PubChem CID 124529471) has the molecular formula C36H24N2S2 and a molecular weight of 548.74 g/mol. Its IUPAC name is 1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine.

Molecular Properties

Compound Name1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine
PubChem CID124529471
Molecular FormulaC36H24N2S2
Molecular Weight548.74 g/mol
Exact Mass548.14
IUPAC Name1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine
SMILESC(=N/c1ccc2nc(SCc3ccc4c(c3)Cc3ccccc3-4)sc2c1)\c1c2ccccc2cc2ccccc12
InChIInChI=1S/C36H24N2S2/c1-4-10-29-26(9-1)19-27-17-23(13-15-32(27)29)22-39-36-38-34-16-14-28(20-35(34)40-36)37-21-33-30-11-5-2-7-24(30)18-25-8-3-6-12-31(25)33/h1-18,20-21H,19,22H2/b37-21+
InChIKeyNSMTYSZMORKRMP-FDALDRLYSA-N
XLogP10.22
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.74
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine?
The IUPAC name of 1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine (CID 124529471) is 1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine.
What is the SMILES notation for 1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine?
The canonical SMILES for 1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine is C(=N/c1ccc2nc(SCc3ccc4c(c3)Cc3ccccc3-4)sc2c1)\c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine?
The InChIKey is NSMTYSZMORKRMP-FDALDRLYSA-N. The full InChI is InChI=1S/C36H24N2S2/c1-4-10-29-26(9-1)19-27-17-23(13-15-32(27)29)22-39-36-38-34-16-14-28(20-35(34)40-36)37-21-33-30-11-5-2-7-24(30)18-25-8-3-6-12-31(25)33/h1-18,20-21H,19,22H2/b37-21+.
What are the key properties of 1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine?
1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine has a molecular weight of 548.74 g/mol, XLogP of 10.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine is sourced from PubChem (CID 124529471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).