2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline

C12H13N3O2S — CID 55260079

IUPAC2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1cc([N+](=O)[O-])ccc1NCCc1cscn1
InChIInChI=1S/C12H13N3O2S/c1-9-6-11(15(16)17)2-3-12(9)13-5-4-10-7-18-8-14-10/h2-3,6-8,13H,4-5H2,1H3
InChIKeyNJWUTEQMNUAKCA-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.01
Rot. Bonds5

About 2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline

2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 55260079) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
PubChem CID55260079
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1cc([N+](=O)[O-])ccc1NCCc1cscn1
InChIInChI=1S/C12H13N3O2S/c1-9-6-11(15(16)17)2-3-12(9)13-5-4-10-7-18-8-14-10/h2-3,6-8,13H,4-5H2,1H3
InChIKeyNJWUTEQMNUAKCA-UHFFFAOYSA-N
XLogP3.01
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.01
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-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 63830455
2-methyl-4-nitro-N-(2-pyridin-2-ylethyl)aniline
CID 23104828
2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 103269504
2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430909
2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline
CID 106404427
N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-4-nitroaniline
CID 133341186
2-amino-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63823464
5-nitro-2-(1,3-thiazol-4-ylmethylamino)benzonitrile
CID 55149859
2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486870
2-nitro-3-N-[2-(1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine
CID 80846275
N-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63829172
6-methyl-5-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]pyridin-2-amine
CID 80711079

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline (CID 55260079) is 2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline is Cc1cc([N+](=O)[O-])ccc1NCCc1cscn1.
What is the InChIKey of 2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is NJWUTEQMNUAKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-9-6-11(15(16)17)2-3-12(9)13-5-4-10-7-18-8-14-10/h2-3,6-8,13H,4-5H2,1H3.
What are the key properties of 2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline?
2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 263.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 55260079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).