N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline

C13H12N4O2S — CID 43785802

IUPACN-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline
SMILESCc1nc2sccn2c1CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O2S/c1-9-12(16-6-7-20-13(16)15-9)8-14-10-2-4-11(5-3-10)17(18)19/h2-7,14H,8H2,1H3
InChIKeyLTOAYHQKGVWQAM-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.22
Rot. Bonds4

About N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline

N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline (PubChem CID 43785802) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline
PubChem CID43785802
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC NameN-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline
SMILESCc1nc2sccn2c1CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N4O2S/c1-9-12(16-6-7-20-13(16)15-9)8-14-10-2-4-11(5-3-10)17(18)19/h2-7,14H,8H2,1H3
InChIKeyLTOAYHQKGVWQAM-UHFFFAOYSA-N
XLogP3.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methyl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline
CID 43785855
4-butyl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
CID 43769718
4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]-3-nitrophenol
CID 43792201
N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]naphthalen-2-amine
CID 43780278
4-bromo-3,5-dimethyl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
CID 107572015
3-iodo-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
CID 43773324
2-methyl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1,3-benzothiazol-6-amine
CID 43780738
3-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]benzonitrile
CID 43762471
N-methyl-1-[6-(4-nitrophenyl)sulfanylimidazo[2,1-b][1,3]thiazol-5-yl]methanamine
CID 63808703
3-fluoro-4-methoxy-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
CID 43775875
1,3,5-trimethyl-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]pyrazol-4-amine
CID 43768823
4-ethoxy-3-fluoro-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
CID 115743258

Frequently Asked Questions

What is the IUPAC name of N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline?
The IUPAC name of N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline (CID 43785802) is N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline?
The canonical SMILES for N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline is Cc1nc2sccn2c1CNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline?
The InChIKey is LTOAYHQKGVWQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-9-12(16-6-7-20-13(16)15-9)8-14-10-2-4-11(5-3-10)17(18)19/h2-7,14H,8H2,1H3.
What are the key properties of N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline?
N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline has a molecular weight of 288.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 43785802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).