2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C16H12N6O5S — CID 168627399

IUPAC2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C16H12N6O5S/c17-15-9-28-16(19-15)20-18-8-10-2-1-3-12(6-10)27-14-5-4-11(21(23)24)7-13(14)22(25)26/h1-9H,17H2,(H,19,20)
InChIKeyIEZAYTWVZCJZIO-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.78
Rot. Bonds7

About 2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627399) has the molecular formula C16H12N6O5S and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627399
Molecular FormulaC16H12N6O5S
Molecular Weight400.38 g/mol
Exact Mass400.06
IUPAC Name2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)n1
InChIInChI=1S/C16H12N6O5S/c17-15-9-28-16(19-15)20-18-8-10-2-1-3-12(6-10)27-14-5-4-11(21(23)24)7-13(14)22(25)26/h1-9H,17H2,(H,19,20)
InChIKeyIEZAYTWVZCJZIO-UHFFFAOYSA-N
XLogP3.78
TPSA158.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze 2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine 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

2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627486
N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2,3,4,5,6-pentafluoroaniline
CID 6257662
2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628370
2-N-[(2-nitro-5-phenoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627847
2-N-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618863
4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110340829
2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627613
2-N-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626338
2-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]guanidine
CID 168592206
2-N-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627876
4-N-[(E)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-N,2-N-diethyl-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 171981507

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627399) is 2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is Nc1csc(NN=Cc2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)n1.
What is the InChIKey of 2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is IEZAYTWVZCJZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O5S/c17-15-9-28-16(19-15)20-18-8-10-2-1-3-12(6-10)27-14-5-4-11(21(23)24)7-13(14)22(25)26/h1-9H,17H2,(H,19,20).
What are the key properties of 2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 400.38 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).