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

C25H19BrF3N3O4S — CID 44941740

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/N(C(=O)c2cccc(C(F)(F)F)c2)c2nc3ccc(Br)cc3s2)cc(OC)c1OC
InChIInChI=1S/C25H19BrF3N3O4S/c1-34-19-9-14(10-20(35-2)22(19)36-3)13-30-32(24-31-18-8-7-17(26)12-21(18)37-24)23(33)15-5-4-6-16(11-15)25(27,28)29/h4-13H,1-3H3/b30-13+
InChIKeyWNXWANRCWXLMII-VVEOGCPPSA-N
MW594.41 g/mol
LogP6.78
Rot. Bonds7

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

N-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 44941740) has the molecular formula C25H19BrF3N3O4S and a molecular weight of 594.41 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID44941740
Molecular FormulaC25H19BrF3N3O4S
Molecular Weight594.41 g/mol
Exact Mass593.02
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(/C=N/N(C(=O)c2cccc(C(F)(F)F)c2)c2nc3ccc(Br)cc3s2)cc(OC)c1OC
InChIInChI=1S/C25H19BrF3N3O4S/c1-34-19-9-14(10-20(35-2)22(19)36-3)13-30-32(24-31-18-8-7-17(26)12-21(18)37-24)23(33)15-5-4-6-16(11-15)25(27,28)29/h4-13H,1-3H3/b30-13+
InChIKeyWNXWANRCWXLMII-VVEOGCPPSA-N
XLogP6.78
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.41
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 44942028
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxybenzamide
CID 44941424
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942306
3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44942976
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44941727
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-3,4,5-trimethoxybenzamide
CID 44941819
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44944195
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44942986
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44941739
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44941914
3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44945409
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 44942717

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide (CID 44941740) is N-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(/C=N/N(C(=O)c2cccc(C(F)(F)F)c2)c2nc3ccc(Br)cc3s2)cc(OC)c1OC.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is WNXWANRCWXLMII-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H19BrF3N3O4S/c1-34-19-9-14(10-20(35-2)22(19)36-3)13-30-32(24-31-18-8-7-17(26)12-21(18)37-24)23(33)15-5-4-6-16(11-15)25(27,28)29/h4-13H,1-3H3/b30-13+.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 594.41 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44941740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).