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

C23H15BrN4OS2 — CID 44944018

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
SMILESCc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3nc4ccccc4s3)sc2c1
InChIInChI=1S/C23H15BrN4OS2/c1-14-6-11-18-20(12-14)31-23(27-18)28(25-13-15-7-9-16(24)10-8-15)22(29)21-26-17-4-2-3-5-19(17)30-21/h2-13H,1H3/b25-13+
InChIKeyOPJCUXWRAPODTG-DHRITJCHSA-N
MW507.44 g/mol
LogP6.66
Rot. Bonds4

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

N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide (PubChem CID 44944018) has the molecular formula C23H15BrN4OS2 and a molecular weight of 507.44 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
PubChem CID44944018
Molecular FormulaC23H15BrN4OS2
Molecular Weight507.44 g/mol
Exact Mass505.99
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
SMILESCc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3nc4ccccc4s3)sc2c1
InChIInChI=1S/C23H15BrN4OS2/c1-14-6-11-18-20(12-14)31-23(27-18)28(25-13-15-7-9-16(24)10-8-15)22(29)21-26-17-4-2-3-5-19(17)30-21/h2-13H,1H3/b25-13+
InChIKeyOPJCUXWRAPODTG-DHRITJCHSA-N
XLogP6.66
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.44
LogP ≤ 56.66
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-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44944748
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 44942220
N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943989
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 44944060
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
N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 44944046
N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944012
N-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44945132
3-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944635
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44945200
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]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide (CID 44944018) is N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide is Cc1ccc2nc(N(/N=C/c3ccc(Br)cc3)C(=O)c3nc4ccccc4s3)sc2c1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide?
The InChIKey is OPJCUXWRAPODTG-DHRITJCHSA-N. The full InChI is InChI=1S/C23H15BrN4OS2/c1-14-6-11-18-20(12-14)31-23(27-18)28(25-13-15-7-9-16(24)10-8-15)22(29)21-26-17-4-2-3-5-19(17)30-21/h2-13H,1H3/b25-13+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide?
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide has a molecular weight of 507.44 g/mol, XLogP of 6.66, 4 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-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 44944018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).