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

C12H11N5O4S — CID 6185581

IUPACN-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
SMILESCc1nsc(C)c1/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O4S/c1-7-10(8(2)22-15-7)6-13-14-11-4-3-9(16(18)19)5-12(11)17(20)21/h3-6,14H,1-2H3/b13-6-
InChIKeyJOEQWTHIMRDGRK-MLPAPPSSSA-N
MW321.32 g/mol
LogP3.02
Rot. Bonds5

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

N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline (PubChem CID 6185581) has the molecular formula C12H11N5O4S and a molecular weight of 321.32 g/mol. Its IUPAC name is N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
PubChem CID6185581
Molecular FormulaC12H11N5O4S
Molecular Weight321.32 g/mol
Exact Mass321.05
IUPAC NameN-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
SMILESCc1nsc(C)c1/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O4S/c1-7-10(8(2)22-15-7)6-13-14-11-4-3-9(16(18)19)5-12(11)17(20)21/h3-6,14H,1-2H3/b13-6-
InChIKeyJOEQWTHIMRDGRK-MLPAPPSSSA-N
XLogP3.02
TPSA123.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
CID 126009433
N-[(Z)-(2-methyl-1,3-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 9016165
N-[(4-methyl-3-pyridinyl)methylideneamino]-2,4-dinitroaniline
CID 2752399
5-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-hydroxy-2-methyl-1H-pyrimidin-6-one
CID 135455298
N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 126007812
N-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 4230597
N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 9194780
N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 4072194
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
4-chloro-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-3,5-dimethyl-6-nitrophenol
CID 136782887
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-methylphenol
CID 137129355

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline (CID 6185581) is N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline is Cc1nsc(C)c1/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is JOEQWTHIMRDGRK-MLPAPPSSSA-N. The full InChI is InChI=1S/C12H11N5O4S/c1-7-10(8(2)22-15-7)6-13-14-11-4-3-9(16(18)19)5-12(11)17(20)21/h3-6,14H,1-2H3/b13-6-.
What are the key properties of N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline?
N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 321.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 6185581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).