N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

C25H21BrFN3OS — CID 44942845

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(/N=C/c2ccc(Br)cc2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H21BrFN3OS/c1-25(2,3)18-8-6-17(7-9-18)23(31)30(28-15-16-4-10-19(26)11-5-16)24-29-21-13-12-20(27)14-22(21)32-24/h4-15H,1-3H3/b28-15+
InChIKeyCQNRIVFTLCDQQU-RWPZCVJISA-N
MW510.43 g/mol
LogP7.18
Rot. Bonds4

About N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44942845) has the molecular formula C25H21BrFN3OS and a molecular weight of 510.43 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
PubChem CID44942845
Molecular FormulaC25H21BrFN3OS
Molecular Weight510.43 g/mol
Exact Mass509.06
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)N(/N=C/c2ccc(Br)cc2)c2nc3ccc(F)cc3s2)cc1
InChIInChI=1S/C25H21BrFN3OS/c1-25(2,3)18-8-6-17(7-9-18)23(31)30(28-15-16-4-10-19(26)11-5-16)24-29-21-13-12-20(27)14-22(21)32-24/h4-15H,1-3H3/b28-15+
InChIKeyCQNRIVFTLCDQQU-RWPZCVJISA-N
XLogP7.18
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4-tert-butyl-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942058
N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942818
4-benzoyl-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 44943433
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide
CID 44942197
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
4-(dimethylamino)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44943298
N-[(E)-benzylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 44942692
N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942816
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 44942805
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
methyl 4-[[(E)-(4-bromophenyl)methylideneamino]-(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 44944041
4-acetyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44942017

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 44942845) is N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is CC(C)(C)c1ccc(C(=O)N(/N=C/c2ccc(Br)cc2)c2nc3ccc(F)cc3s2)cc1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is CQNRIVFTLCDQQU-RWPZCVJISA-N. The full InChI is InChI=1S/C25H21BrFN3OS/c1-25(2,3)18-8-6-17(7-9-18)23(31)30(28-15-16-4-10-19(26)11-5-16)24-29-21-13-12-20(27)14-22(21)32-24/h4-15H,1-3H3/b28-15+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 510.43 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-4-tert-butyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44942845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).