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

C13H15N3O2S — CID 112698368

IUPACN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NCc2sc(C)nc2C)c1
InChIInChI=1S/C13H15N3O2S/c1-8-4-5-12(16(17)18)11(6-8)14-7-13-9(2)15-10(3)19-13/h4-6,14H,7H2,1-3H3
InChIKeyZSDBRBBTGUSVIO-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.59
Rot. Bonds4

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

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline (PubChem CID 112698368) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline
PubChem CID112698368
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NCc2sc(C)nc2C)c1
InChIInChI=1S/C13H15N3O2S/c1-8-4-5-12(16(17)18)11(6-8)14-7-13-9(2)15-10(3)19-13/h4-6,14H,7H2,1-3H3
InChIKeyZSDBRBBTGUSVIO-UHFFFAOYSA-N
XLogP3.59
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.59
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'}

Analyze N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 112557598
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
CID 89060793
CID 89060793
4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide
CID 121415790
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873278
N-chloro-5-methyl-2-nitroaniline
CID 13272651
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 112557601
N-methyl-5-[(5-methyl-2-nitroanilino)methyl]thiophene-2-sulfonamide
CID 75378811
N-[(4,5-dibromofuran-2-yl)methyl]-5-methyl-2-nitroaniline
CID 112557580

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline?
The IUPAC name of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline (CID 112698368) is N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline.
What is the SMILES notation for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline?
The canonical SMILES for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline is Cc1ccc([N+](=O)[O-])c(NCc2sc(C)nc2C)c1.
What is the InChIKey of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline?
The InChIKey is ZSDBRBBTGUSVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8-4-5-12(16(17)18)11(6-8)14-7-13-9(2)15-10(3)19-13/h4-6,14H,7H2,1-3H3.
What are the key properties of N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline?
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline has a molecular weight of 277.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline is sourced from PubChem (CID 112698368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).