methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate

C14H12N4O4S — CID 17424151

IUPACmethyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc3sccn3c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O4S/c1-22-13(19)10-4-2-9(3-5-10)8-15-11-12(18(20)21)17-6-7-23-14(17)16-11/h2-7,15H,8H2,1H3
InChIKeyOLVODGANXGAVEH-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.70
Rot. Bonds5

About methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate

methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate (PubChem CID 17424151) has the molecular formula C14H12N4O4S and a molecular weight of 332.34 g/mol. Its IUPAC name is methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate
PubChem CID17424151
Molecular FormulaC14H12N4O4S
Molecular Weight332.34 g/mol
Exact Mass332.06
IUPAC Namemethyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2nc3sccn3c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N4O4S/c1-22-13(19)10-4-2-9(3-5-10)8-15-11-12(18(20)21)17-6-7-23-14(17)16-11/h2-7,15H,8H2,1H3
InChIKeyOLVODGANXGAVEH-UHFFFAOYSA-N
XLogP2.70
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]acetamide
CID 43388438
5-nitro-N-(thiophen-2-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-amine
CID 40725451
3-methoxy-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]butanoic acid
CID 103153798
5-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]imidazo[2,1-b][1,3]thiazol-6-amine
CID 79361286
N-(3-methylsulfanylpropyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 63965950
N-(cyclobutylmethyl)-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 43427706
N-tert-butyl-3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]propanamide
CID 115609150
N,N-dimethyl-4-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]benzamide
CID 18095326
N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitroimidazo[2,1-b][1,3]thiazol-6-amine
CID 60701927
3-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]-N-propan-2-ylpropanamide
CID 115578507
N'-cyclopropyl-N'-methyl-N-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)ethane-1,2-diamine
CID 47981993
1-(3,5-dichlorophenyl)-2-[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]ethanol
CID 133308109

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate (CID 17424151) is methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate is COC(=O)c1ccc(CNc2nc3sccn3c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate?
The InChIKey is OLVODGANXGAVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O4S/c1-22-13(19)10-4-2-9(3-5-10)8-15-11-12(18(20)21)17-6-7-23-14(17)16-11/h2-7,15H,8H2,1H3.
What are the key properties of methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate?
methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate has a molecular weight of 332.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)amino]methyl]benzoate is sourced from PubChem (CID 17424151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).