N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

C25H22BrN3O5S — CID 44942306

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C25H22BrN3O5S/c1-31-18-8-5-15(6-9-18)14-27-29(25-28-19-10-7-17(26)13-22(19)35-25)24(30)16-11-20(32-2)23(34-4)21(12-16)33-3/h5-14H,1-4H3/b27-14+
InChIKeyGQDYZDYJBNXZTE-MZJWZYIUSA-N
MW556.44 g/mol
LogP5.77
Rot. Bonds8

About N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 44942306) has the molecular formula C25H22BrN3O5S and a molecular weight of 556.44 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
PubChem CID44942306
Molecular FormulaC25H22BrN3O5S
Molecular Weight556.44 g/mol
Exact Mass555.05
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/N(C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C25H22BrN3O5S/c1-31-18-8-5-15(6-9-18)14-27-29(25-28-19-10-7-17(26)13-22(19)35-25)24(30)16-11-20(32-2)23(34-4)21(12-16)33-3/h5-14H,1-4H3/b27-14+
InChIKeyGQDYZDYJBNXZTE-MZJWZYIUSA-N
XLogP5.77
TPSA82.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.44
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide
CID 44941424
3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945409
N-(6-bromo-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942006
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 44941420
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44941914
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,4,5-trimethoxybenzamide
CID 44941819
N-(6-bromo-1,3-benzothiazol-2-yl)-4-cyano-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942313
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942351
N-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44941740
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44942986
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945392

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 44942306) is N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/N(C(=O)c2cc(OC)c(OC)c(OC)c2)c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is GQDYZDYJBNXZTE-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H22BrN3O5S/c1-31-18-8-5-15(6-9-18)14-27-29(25-28-19-10-7-17(26)13-22(19)35-25)24(30)16-11-20(32-2)23(34-4)21(12-16)33-3/h5-14H,1-4H3/b27-14+.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 556.44 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44942306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).