N-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine

C21H13Cl2IN2S2 — CID 124529380

IUPACN-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine
SMILESClc1cccc(Cl)c1CSc1nc2ccc(/N=C/c3ccc(I)cc3)cc2s1
InChIInChI=1S/C21H13Cl2IN2S2/c22-17-2-1-3-18(23)16(17)12-27-21-26-19-9-8-15(10-20(19)28-21)25-11-13-4-6-14(24)7-5-13/h1-11H,12H2/b25-11+
InChIKeyZULGXALVQGRHAB-OPEKNORGSA-N
MW555.29 g/mol
LogP8.25
Rot. Bonds5

About N-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine

N-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine (PubChem CID 124529380) has the molecular formula C21H13Cl2IN2S2 and a molecular weight of 555.29 g/mol. Its IUPAC name is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine.

Molecular Properties

Compound NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine
PubChem CID124529380
Molecular FormulaC21H13Cl2IN2S2
Molecular Weight555.29 g/mol
Exact Mass553.89
IUPAC NameN-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine
SMILESClc1cccc(Cl)c1CSc1nc2ccc(/N=C/c3ccc(I)cc3)cc2s1
InChIInChI=1S/C21H13Cl2IN2S2/c22-17-2-1-3-18(23)16(17)12-27-21-26-19-9-8-15(10-20(19)28-21)25-11-13-4-6-14(24)7-5-13/h1-11H,12H2/b25-11+
InChIKeyZULGXALVQGRHAB-OPEKNORGSA-N
XLogP8.25
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.29
LogP ≤ 58.25
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-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine?
The IUPAC name of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine (CID 124529380) is N-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine.
What is the SMILES notation for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine?
The canonical SMILES for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine is Clc1cccc(Cl)c1CSc1nc2ccc(/N=C/c3ccc(I)cc3)cc2s1.
What is the InChIKey of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine?
The InChIKey is ZULGXALVQGRHAB-OPEKNORGSA-N. The full InChI is InChI=1S/C21H13Cl2IN2S2/c22-17-2-1-3-18(23)16(17)12-27-21-26-19-9-8-15(10-20(19)28-21)25-11-13-4-6-14(24)7-5-13/h1-11H,12H2/b25-11+.
What are the key properties of N-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine?
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine has a molecular weight of 555.29 g/mol, XLogP of 8.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-1-(4-iodophenyl)methanimine is sourced from PubChem (CID 124529380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).