[3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate

C22H15BrN2O2S — CID 87950054

IUPAC[3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate
SMILESO=C(Oc1cccc(-c2csc(Nc3cccc(Br)c3)n2)c1)c1ccccc1
InChIInChI=1S/C22H15BrN2O2S/c23-17-9-5-10-18(13-17)24-22-25-20(14-28-22)16-8-4-11-19(12-16)27-21(26)15-6-2-1-3-7-15/h1-14H,(H,24,25)
InChIKeyQNBNMJBXHOCVOL-UHFFFAOYSA-N
MW451.35 g/mol
LogP6.54
Rot. Bonds5

About [3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate

[3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate (PubChem CID 87950054) has the molecular formula C22H15BrN2O2S and a molecular weight of 451.35 g/mol. Its IUPAC name is [3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate.

Molecular Properties

Compound Name[3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate
PubChem CID87950054
Molecular FormulaC22H15BrN2O2S
Molecular Weight451.35 g/mol
Exact Mass450.00
IUPAC Name[3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate
SMILESO=C(Oc1cccc(-c2csc(Nc3cccc(Br)c3)n2)c1)c1ccccc1
InChIInChI=1S/C22H15BrN2O2S/c23-17-9-5-10-18(13-17)24-22-25-20(14-28-22)16-8-4-11-19(12-16)27-21(26)15-6-2-1-3-7-15/h1-14H,(H,24,25)
InChIKeyQNBNMJBXHOCVOL-UHFFFAOYSA-N
XLogP6.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 53338346
3-[(4-phenyl-1,3-thiazol-2-yl)amino]benzoic acid;hydrobromide
CID 146051372
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 5-bromopyridine-3-carboxylate
CID 110492765
[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 4-phenylmethoxybenzoate
CID 110492775
3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 58791547
methyl 3-[[4-[5-[2-(3-methoxycarbonylanilino)-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazol-2-yl]amino]benzoate
CID 139227752
methyl 3-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565454
3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 156518211
3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzamide
CID 142684609
N-[3-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 84564808
N-[4-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]benzamide
CID 3265729
methyl 3-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzoate
CID 84565441

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate?
The IUPAC name of [3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate (CID 87950054) is [3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate.
What is the SMILES notation for [3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate?
The canonical SMILES for [3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate is O=C(Oc1cccc(-c2csc(Nc3cccc(Br)c3)n2)c1)c1ccccc1.
What is the InChIKey of [3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate?
The InChIKey is QNBNMJBXHOCVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O2S/c23-17-9-5-10-18(13-17)24-22-25-20(14-28-22)16-8-4-11-19(12-16)27-21(26)15-6-2-1-3-7-15/h1-14H,(H,24,25).
What are the key properties of [3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate?
[3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate has a molecular weight of 451.35 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-bromoanilino)-1,3-thiazol-4-yl]phenyl] benzoate is sourced from PubChem (CID 87950054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).