1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine

C16H13BrN2OS2 — CID 1040534

IUPAC1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine
SMILESCOc1ccc(Br)cc1/C=N/c1ccc2nc(SC)sc2c1
InChIInChI=1S/C16H13BrN2OS2/c1-20-14-6-3-11(17)7-10(14)9-18-12-4-5-13-15(8-12)22-16(19-13)21-2/h3-9H,1-2H3/b18-9+
InChIKeyWECIHGKCWZOPJT-GIJQJNRQSA-N
MW393.33 g/mol
LogP5.54
Rot. Bonds4

About 1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine

1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine (PubChem CID 1040534) has the molecular formula C16H13BrN2OS2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine
PubChem CID1040534
Molecular FormulaC16H13BrN2OS2
Molecular Weight393.33 g/mol
Exact Mass391.97
IUPAC Name1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine
SMILESCOc1ccc(Br)cc1/C=N/c1ccc2nc(SC)sc2c1
InChIInChI=1S/C16H13BrN2OS2/c1-20-14-6-3-11(17)7-10(14)9-18-12-4-5-13-15(8-12)22-16(19-13)21-2/h3-9H,1-2H3/b18-9+
InChIKeyWECIHGKCWZOPJT-GIJQJNRQSA-N
XLogP5.54
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.33
LogP ≤ 55.54
H-Bond Donors ≤ 50
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 1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine (CID 1040534) is 1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine is COc1ccc(Br)cc1/C=N/c1ccc2nc(SC)sc2c1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine?
The InChIKey is WECIHGKCWZOPJT-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13BrN2OS2/c1-20-14-6-3-11(17)7-10(14)9-18-12-4-5-13-15(8-12)22-16(19-13)21-2/h3-9H,1-2H3/b18-9+.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine?
1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine has a molecular weight of 393.33 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)methanimine is sourced from PubChem (CID 1040534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).