N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine

C27H19IN2S2 — CID 98109611

IUPACN-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine
SMILESIc1ccc(/C=N/c2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)cc1
InChIInChI=1S/C27H19IN2S2/c28-22-13-11-19(12-14-22)18-29-23-15-16-24-25(17-23)31-27(30-24)32-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-18,26H/b29-18+
InChIKeyQJSUDXVNLARYJD-RDRPBHBLSA-N
MW562.50 g/mol
LogP8.53
Rot. Bonds6

About N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine

N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine (PubChem CID 98109611) has the molecular formula C27H19IN2S2 and a molecular weight of 562.50 g/mol. Its IUPAC name is N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine.

Molecular Properties

Compound NameN-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine
PubChem CID98109611
Molecular FormulaC27H19IN2S2
Molecular Weight562.50 g/mol
Exact Mass562.00
IUPAC NameN-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine
SMILESIc1ccc(/C=N/c2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)cc1
InChIInChI=1S/C27H19IN2S2/c28-22-13-11-19(12-14-22)18-29-23-15-16-24-25(17-23)31-27(30-24)32-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-18,26H/b29-18+
InChIKeyQJSUDXVNLARYJD-RDRPBHBLSA-N
XLogP8.53
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine?
The IUPAC name of N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine (CID 98109611) is N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine.
What is the SMILES notation for N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine?
The canonical SMILES for N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine is Ic1ccc(/C=N/c2ccc3nc(SC(c4ccccc4)c4ccccc4)sc3c2)cc1.
What is the InChIKey of N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine?
The InChIKey is QJSUDXVNLARYJD-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H19IN2S2/c28-22-13-11-19(12-14-22)18-29-23-15-16-24-25(17-23)31-27(30-24)32-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-18,26H/b29-18+.
What are the key properties of N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine?
N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine has a molecular weight of 562.50 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-1-(4-iodophenyl)methanimine is sourced from PubChem (CID 98109611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).