N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine

C17H13BrN2OS2 — CID 126051547

IUPACN-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine
SMILESCOc1ccc(Br)c2c1-c1nc(N=Cc3sccc3C)sc1C2
InChIInChI=1S/C17H13BrN2OS2/c1-9-5-6-22-14(9)8-19-17-20-16-13(23-17)7-10-11(18)3-4-12(21-2)15(10)16/h3-6,8H,7H2,1-2H3
InChIKeyFEGLZFDTEHTZKZ-UHFFFAOYSA-N
MW405.34 g/mol
LogP5.61
Rot. Bonds3

About N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine

N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine (PubChem CID 126051547) has the molecular formula C17H13BrN2OS2 and a molecular weight of 405.34 g/mol. Its IUPAC name is N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine
PubChem CID126051547
Molecular FormulaC17H13BrN2OS2
Molecular Weight405.34 g/mol
Exact Mass403.97
IUPAC NameN-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine
SMILESCOc1ccc(Br)c2c1-c1nc(N=Cc3sccc3C)sc1C2
InChIInChI=1S/C17H13BrN2OS2/c1-9-5-6-22-14(9)8-19-17-20-16-13(23-17)7-10-11(18)3-4-12(21-2)15(10)16/h3-6,8H,7H2,1-2H3
InChIKeyFEGLZFDTEHTZKZ-UHFFFAOYSA-N
XLogP5.61
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.34
LogP ≤ 55.61
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 N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine?
The IUPAC name of N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine (CID 126051547) is N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine.
What is the SMILES notation for N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine?
The canonical SMILES for N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine is COc1ccc(Br)c2c1-c1nc(N=Cc3sccc3C)sc1C2.
What is the InChIKey of N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine?
The InChIKey is FEGLZFDTEHTZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2OS2/c1-9-5-6-22-14(9)8-19-17-20-16-13(23-17)7-10-11(18)3-4-12(21-2)15(10)16/h3-6,8H,7H2,1-2H3.
What are the key properties of N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine?
N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine has a molecular weight of 405.34 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-8-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(3-methylthiophen-2-yl)methanimine is sourced from PubChem (CID 126051547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).