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

C11H10N4O4S — CID 47230333

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H10N4O4S/c1-7-13-8(6-20-7)5-12-10-3-2-9(14(16)17)4-11(10)15(18)19/h2-4,6,12H,5H2,1H3
InChIKeySZIPUMFLLIVHMD-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.88
Rot. Bonds5

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

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline (PubChem CID 47230333) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
PubChem CID47230333
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
SMILESCc1nc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H10N4O4S/c1-7-13-8(6-20-7)5-12-10-3-2-9(14(16)17)4-11(10)15(18)19/h2-4,6,12H,5H2,1H3
InChIKeySZIPUMFLLIVHMD-UHFFFAOYSA-N
XLogP2.88
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.88
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

2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline
CID 47282320
2,4-dinitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430909
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline
CID 133333447
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 55830936
N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-4-methyl-2-nitroaniline
CID 133389995
1-N-ethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzene-1,3-diamine
CID 80807047
1-(2-chloro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61282617
2,4-dinitro-N-(pyridin-2-ylmethyl)aniline
CID 3442927
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
N-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 9016165
N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2,4-dinitroaniline
CID 133296622

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline (CID 47230333) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline is Cc1nc(CNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline?
The InChIKey is SZIPUMFLLIVHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c1-7-13-8(6-20-7)5-12-10-3-2-9(14(16)17)4-11(10)15(18)19/h2-4,6,12H,5H2,1H3.
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline has a molecular weight of 294.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline is sourced from PubChem (CID 47230333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).