2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol

C21H12Br2Cl2N2OS2 — CID 136832357

IUPAC2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
SMILESOc1c(Br)cc(Br)cc1/C=N/c1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1
InChIInChI=1S/C21H12Br2Cl2N2OS2/c22-13-5-11(20(28)16(23)7-13)9-26-15-2-4-18-19(8-15)30-21(27-18)29-10-12-6-14(24)1-3-17(12)25/h1-9,28H,10H2/b26-9+
InChIKeyXNCHFSXTPVGNBN-JQAMDZJQSA-N
MW603.19 g/mol
LogP8.88
Rot. Bonds5

About 2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol

2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol (PubChem CID 136832357) has the molecular formula C21H12Br2Cl2N2OS2 and a molecular weight of 603.19 g/mol. Its IUPAC name is 2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
PubChem CID136832357
Molecular FormulaC21H12Br2Cl2N2OS2
Molecular Weight603.19 g/mol
Exact Mass599.81
IUPAC Name2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol
SMILESOc1c(Br)cc(Br)cc1/C=N/c1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1
InChIInChI=1S/C21H12Br2Cl2N2OS2/c22-13-5-11(20(28)16(23)7-13)9-26-15-2-4-18-19(8-15)30-21(27-18)29-10-12-6-14(24)1-3-17(12)25/h1-9,28H,10H2/b26-9+
InChIKeyXNCHFSXTPVGNBN-JQAMDZJQSA-N
XLogP8.88
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.19
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol (CID 136832357) is 2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol is Oc1c(Br)cc(Br)cc1/C=N/c1ccc2nc(SCc3cc(Cl)ccc3Cl)sc2c1.
What is the InChIKey of 2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol?
The InChIKey is XNCHFSXTPVGNBN-JQAMDZJQSA-N. The full InChI is InChI=1S/C21H12Br2Cl2N2OS2/c22-13-5-11(20(28)16(23)7-13)9-26-15-2-4-18-19(8-15)30-21(27-18)29-10-12-6-14(24)1-3-17(12)25/h1-9,28H,10H2/b26-9+.
What are the key properties of 2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol?
2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol has a molecular weight of 603.19 g/mol, XLogP of 8.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[2-[(2,5-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]phenol is sourced from PubChem (CID 136832357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).