N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide

C20H14BrN3O3S — CID 16822055

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3ccco3)sc2c1
InChIInChI=1S/C20H14BrN3O3S/c1-26-15-8-9-16-18(11-15)28-20(23-16)24(19(25)17-3-2-10-27-17)22-12-13-4-6-14(21)7-5-13/h2-12H,1H3/b22-12+
InChIKeyCAAATUAONZENHS-WSDLNYQXSA-N
MW456.32 g/mol
LogP5.34
Rot. Bonds5

About N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide

N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide (PubChem CID 16822055) has the molecular formula C20H14BrN3O3S and a molecular weight of 456.32 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
PubChem CID16822055
Molecular FormulaC20H14BrN3O3S
Molecular Weight456.32 g/mol
Exact Mass454.99
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3ccco3)sc2c1
InChIInChI=1S/C20H14BrN3O3S/c1-26-15-8-9-16-18(11-15)28-20(23-16)24(19(25)17-3-2-10-27-17)22-12-13-4-6-14(21)7-5-13/h2-12H,1H3/b22-12+
InChIKeyCAAATUAONZENHS-WSDLNYQXSA-N
XLogP5.34
TPSA67.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44945200
N-[(E)-(4-bromophenyl)methylideneamino]-4-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944001
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 44945242
4-benzyl-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942351
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 44941420
3-bromo-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945305
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenoxyacetamide
CID 44945286
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 44945943
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 44946006
N-(6-bromo-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44942306
4-[bis(prop-2-enyl)sulfamoyl]-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945253

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide (CID 16822055) is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide is COc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3ccco3)sc2c1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The InChIKey is CAAATUAONZENHS-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H14BrN3O3S/c1-26-15-8-9-16-18(11-15)28-20(23-16)24(19(25)17-3-2-10-27-17)22-12-13-4-6-14(21)7-5-13/h2-12H,1H3/b22-12+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide?
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide has a molecular weight of 456.32 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 16822055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).