ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate

C16H14ClN3O3S — CID 122192449

IUPACethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1csc2nc(-c3ccc(NC(=O)CCl)cc3)cn12
InChIInChI=1S/C16H14ClN3O3S/c1-2-23-15(22)13-9-24-16-19-12(8-20(13)16)10-3-5-11(6-4-10)18-14(21)7-17/h3-6,8-9H,2,7H2,1H3,(H,18,21)
InChIKeyNXFXZFJVJBZDNR-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.42
Rot. Bonds5

About ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate

ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 122192449) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID122192449
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Nameethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCCOC(=O)c1csc2nc(-c3ccc(NC(=O)CCl)cc3)cn12
InChIInChI=1S/C16H14ClN3O3S/c1-2-23-15(22)13-9-24-16-19-12(8-20(13)16)10-3-5-11(6-4-10)18-14(21)7-17/h3-6,8-9H,2,7H2,1H3,(H,18,21)
InChIKeyNXFXZFJVJBZDNR-UHFFFAOYSA-N
XLogP3.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate 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

ethyl 6-(4-acetamidophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate
CID 170609686
ethyl 4-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]amino]benzoate
CID 42271723
ethyl 6-[4-[(4-methylphenyl)sulfonylamino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate
CID 122192457
ethyl 6-(3-bromophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate
CID 91757030
N-(4-chlorophenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42271771
ethyl 6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate
CID 91757014
ethyl 4-[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperazine-1-carboxylate
CID 42271685
N-[4-[3-(morpholine-4-carbonyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]propanamide
CID 50839474
N-(4-fluorophenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42271703
ethyl 4-[(6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-3-carbonyl)amino]benzoate
CID 42271107
N-(3,4-dichlorophenyl)-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 42271784
N-(3-chloro-4-methylphenyl)-2-[6-(4-ethoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]acetamide
CID 29044362

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate (CID 122192449) is ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate is CCOC(=O)c1csc2nc(-c3ccc(NC(=O)CCl)cc3)cn12.
What is the InChIKey of ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is NXFXZFJVJBZDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-2-23-15(22)13-9-24-16-19-12(8-20(13)16)10-3-5-11(6-4-10)18-14(21)7-17/h3-6,8-9H,2,7H2,1H3,(H,18,21).
What are the key properties of ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate?
ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 363.83 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(2-chloroacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 122192449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).