2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol

C15H10BrN3O4S — CID 5090745

IUPAC2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
SMILESCOc1cc(C=Nc2nc3ccc(Br)cc3s2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10BrN3O4S/c1-23-10-4-8(14(20)12(6-10)19(21)22)7-17-15-18-11-3-2-9(16)5-13(11)24-15/h2-7,20H,1H3
InChIKeyVWOQJNPMKVPKBS-UHFFFAOYSA-N
MW408.23 g/mol
LogP4.43
Rot. Bonds4

About 2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol

2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol (PubChem CID 5090745) has the molecular formula C15H10BrN3O4S and a molecular weight of 408.23 g/mol. Its IUPAC name is 2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol.

Molecular Properties

Compound Name2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
PubChem CID5090745
Molecular FormulaC15H10BrN3O4S
Molecular Weight408.23 g/mol
Exact Mass406.96
IUPAC Name2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
SMILESCOc1cc(C=Nc2nc3ccc(Br)cc3s2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10BrN3O4S/c1-23-10-4-8(14(20)12(6-10)19(21)22)7-17-15-18-11-3-2-9(16)5-13(11)24-15/h2-7,20H,1H3
InChIKeyVWOQJNPMKVPKBS-UHFFFAOYSA-N
XLogP4.43
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.23
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methyl-6-nitrophenol
CID 135615670
2-bromo-6-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-nitrophenol
CID 1369006
4-methoxy-2-[(2-methyl-3H-benzimidazol-5-yl)iminomethyl]-6-nitrophenol
CID 135814103
2-[(5,6-dibromo-1-methylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 3400767
2-(1,3-benzothiazol-2-yliminomethyl)-6-nitrophenol
CID 135953850
4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol
CID 793810
4-methoxy-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]-6-nitrophenol
CID 2316172
2-[(2,4-dimethylphenyl)iminomethyl]-4-methoxy-6-nitrophenol
CID 791892
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
CID 71522068
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 135685011

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol?
The IUPAC name of 2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol (CID 5090745) is 2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol.
What is the SMILES notation for 2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol?
The canonical SMILES for 2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol is COc1cc(C=Nc2nc3ccc(Br)cc3s2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol?
The InChIKey is VWOQJNPMKVPKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O4S/c1-23-10-4-8(14(20)12(6-10)19(21)22)7-17-15-18-11-3-2-9(16)5-13(11)24-15/h2-7,20H,1H3.
What are the key properties of 2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol?
2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol has a molecular weight of 408.23 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-1,3-benzothiazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol is sourced from PubChem (CID 5090745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).