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

C23H18BrN3OS — CID 44943989

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cccc(C(=O)N(/N=C/c2ccc(Br)cc2)c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C23H18BrN3OS/c1-15-4-3-5-18(12-15)22(28)27(25-14-17-7-9-19(24)10-8-17)23-26-20-11-6-16(2)13-21(20)29-23/h3-14H,1-2H3/b25-14+
InChIKeyVZQAEPHRTCSOLA-AFUMVMLFSA-N
MW464.39 g/mol
LogP6.36
Rot. Bonds4

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

N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44943989) has the molecular formula C23H18BrN3OS and a molecular weight of 464.39 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID44943989
Molecular FormulaC23H18BrN3OS
Molecular Weight464.39 g/mol
Exact Mass463.04
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1cccc(C(=O)N(/N=C/c2ccc(Br)cc2)c2nc3ccc(C)cc3s2)c1
InChIInChI=1S/C23H18BrN3OS/c1-15-4-3-5-18(12-15)22(28)27(25-14-17-7-9-19(24)10-8-17)23-26-20-11-6-16(2)13-21(20)29-23/h3-14H,1-2H3/b25-14+
InChIKeyVZQAEPHRTCSOLA-AFUMVMLFSA-N
XLogP6.36
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 56.36
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-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 44945200
3-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944635
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]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44944018
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-phenoxybenzamide
CID 44944060
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944443
N-[(E)-(4-bromophenyl)methylideneamino]-4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944012
3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944539
N-[(E)-(4-bromophenyl)methylideneamino]-2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 44944046
3-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944446
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 44942028

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 44943989) is N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is Cc1cccc(C(=O)N(/N=C/c2ccc(Br)cc2)c2nc3ccc(C)cc3s2)c1.
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is VZQAEPHRTCSOLA-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18BrN3OS/c1-15-4-3-5-18(12-15)22(28)27(25-14-17-7-9-19(24)10-8-17)23-26-20-11-6-16(2)13-21(20)29-23/h3-14H,1-2H3/b25-14+.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
N-[(E)-(4-bromophenyl)methylideneamino]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 464.39 g/mol, XLogP of 6.36, 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]-3-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44943989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).