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

C12H12N4O4S — CID 133333447

IUPACN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc1C
InChIInChI=1S/C12H12N4O4S/c1-7-8(2)21-12(14-7)6-13-10-4-3-9(15(17)18)5-11(10)16(19)20/h3-5,13H,6H2,1-2H3
InChIKeyACCASEKSKCSWIH-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.19
Rot. Bonds5

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

N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline (PubChem CID 133333447) has the molecular formula C12H12N4O4S and a molecular weight of 308.32 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline
PubChem CID133333447
Molecular FormulaC12H12N4O4S
Molecular Weight308.32 g/mol
Exact Mass308.06
IUPAC NameN-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc1C
InChIInChI=1S/C12H12N4O4S/c1-7-8(2)21-12(14-7)6-13-10-4-3-9(15(17)18)5-11(10)16(19)20/h3-5,13H,6H2,1-2H3
InChIKeyACCASEKSKCSWIH-UHFFFAOYSA-N
XLogP3.19
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333
1-N-(2,4-dinitrophenyl)-2-methylpropane-1,2-diamine
CID 78954587
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114870
2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430909
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2,4-dinitroaniline
CID 133367353
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,4-dinitroaniline
CID 133296622
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 133342087
2-(2,4-dinitroanilino)acetate
CID 4738135

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline?
The IUPAC name of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline (CID 133333447) is N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline is Cc1nc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])sc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline?
The InChIKey is ACCASEKSKCSWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S/c1-7-8(2)21-12(14-7)6-13-10-4-3-9(15(17)18)5-11(10)16(19)20/h3-5,13H,6H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline?
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline has a molecular weight of 308.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline is sourced from PubChem (CID 133333447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).