N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide

C25H20BrFN4O4S2 — CID 44942210

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(/N=C/c1ccc(F)cc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C25H20BrFN4O4S2/c26-19-5-10-22-23(15-19)36-25(29-22)31(28-16-17-1-6-20(27)7-2-17)24(32)18-3-8-21(9-4-18)37(33,34)30-11-13-35-14-12-30/h1-10,15-16H,11-14H2/b28-16+
InChIKeyBYVIYBWNBKWUFT-LQKURTRISA-N
MW603.50 g/mol
LogP4.90
Rot. Bonds6

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 44942210) has the molecular formula C25H20BrFN4O4S2 and a molecular weight of 603.50 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
PubChem CID44942210
Molecular FormulaC25H20BrFN4O4S2
Molecular Weight603.50 g/mol
Exact Mass602.01
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
SMILESO=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(/N=C/c1ccc(F)cc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C25H20BrFN4O4S2/c26-19-5-10-22-23(15-19)36-25(29-22)31(28-16-17-1-6-20(27)7-2-17)24(32)18-3-8-21(9-4-18)37(33,34)30-11-13-35-14-12-30/h1-10,15-16H,11-14H2/b28-16+
InChIKeyBYVIYBWNBKWUFT-LQKURTRISA-N
XLogP4.90
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.50
LogP ≤ 54.90
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-bromophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
CID 44941526
N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 44945861
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
CID 44945956
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 44941567
N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 44942816
4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44943547
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 44945217
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenylbenzamide
CID 44942197
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44941739
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 44943288
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 44942220
N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16829540

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide (CID 44942210) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide is O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(/N=C/c1ccc(F)cc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is BYVIYBWNBKWUFT-LQKURTRISA-N. The full InChI is InChI=1S/C25H20BrFN4O4S2/c26-19-5-10-22-23(15-19)36-25(29-22)31(28-16-17-1-6-20(27)7-2-17)24(32)18-3-8-21(9-4-18)37(33,34)30-11-13-35-14-12-30/h1-10,15-16H,11-14H2/b28-16+.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 603.50 g/mol, XLogP of 4.90, 6 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)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 44942210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).