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

C12H13N3O2S — CID 43785848

IUPACN-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
SMILESCc1ncsc1C(C)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O2S/c1-8-12(18-7-13-8)9(2)14-10-3-5-11(6-4-10)15(16)17/h3-7,9,14H,1-2H3
InChIKeyMBFMXZBWQNSJAM-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.53
Rot. Bonds4

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

N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline (PubChem CID 43785848) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
PubChem CID43785848
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
SMILESCc1ncsc1C(C)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O2S/c1-8-12(18-7-13-8)9(2)14-10-3-5-11(6-4-10)15(16)17/h3-7,9,14H,1-2H3
InChIKeyMBFMXZBWQNSJAM-UHFFFAOYSA-N
XLogP3.53
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.53
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-methyl-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-nitroaniline
CID 43785547
4-chloro-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43762336
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
CID 43760127
4-bromo-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
CID 43791229
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(trifluoromethylsulfanyl)aniline
CID 43786006
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 55170524
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-(1H-pyrazol-5-yl)aniline
CID 43788715
N-cyclopropyl-4-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzamide
CID 43781900
4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43396000
4-ethoxy-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-nitroaniline
CID 60782089
N-[(2S)-3-methylbutan-2-yl]-4-nitroaniline
CID 28826145
3-N,3-N-dimethyl-1-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]benzene-1,3-diamine
CID 115376388

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline?
The IUPAC name of N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline (CID 43785848) is N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline?
The canonical SMILES for N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline is Cc1ncsc1C(C)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline?
The InChIKey is MBFMXZBWQNSJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-12(18-7-13-8)9(2)14-10-3-5-11(6-4-10)15(16)17/h3-7,9,14H,1-2H3.
What are the key properties of N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline?
N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline has a molecular weight of 263.32 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 43785848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).