4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline

C12H12BrN3O2S — CID 43791229

IUPAC4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
SMILESCc1ncsc1C(C)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O2S/c1-7-12(19-6-14-7)8(2)15-10-4-3-9(13)5-11(10)16(17)18/h3-6,8,15H,1-2H3
InChIKeyWFCICIBMDLDRAL-UHFFFAOYSA-N
MW342.22 g/mol
LogP4.30
Rot. Bonds4

About 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline

4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline (PubChem CID 43791229) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
PubChem CID43791229
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC Name4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
SMILESCc1ncsc1C(C)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O2S/c1-7-12(19-6-14-7)8(2)15-10-4-3-9(13)5-11(10)16(17)18/h3-6,8,15H,1-2H3
InChIKeyWFCICIBMDLDRAL-UHFFFAOYSA-N
XLogP4.30
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
CID 60782089
5-bromo-2-iodo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 114259232
4-bromo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 63091420
4-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline
CID 43785547
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
4-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 43785848
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
CID 43746544
2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
CID 22662352
2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
CID 65192181
2,4-difluoro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43763933

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline (CID 43791229) is 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline is Cc1ncsc1C(C)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline?
The InChIKey is WFCICIBMDLDRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c1-7-12(19-6-14-7)8(2)15-10-4-3-9(13)5-11(10)16(17)18/h3-6,8,15H,1-2H3.
What are the key properties of 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline?
4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline has a molecular weight of 342.22 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 43791229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).