N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

C17H13N5O5S — CID 168618863

IUPACN-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C17H13N5O5S/c1-11-10-28-17(19-11)20-18-9-12-4-2-3-5-15(12)27-16-7-6-13(21(23)24)8-14(16)22(25)26/h2-10H,1H3,(H,19,20)
InChIKeyKGWMIZNGRQWNSM-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.51
Rot. Bonds7

About N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168618863) has the molecular formula C17H13N5O5S and a molecular weight of 399.39 g/mol. Its IUPAC name is N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168618863
Molecular FormulaC17H13N5O5S
Molecular Weight399.39 g/mol
Exact Mass399.06
IUPAC NameN-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C17H13N5O5S/c1-11-10-28-17(19-11)20-18-9-12-4-2-3-5-15(12)27-16-7-6-13(21(23)24)8-14(16)22(25)26/h2-10H,1H3,(H,19,20)
InChIKeyKGWMIZNGRQWNSM-UHFFFAOYSA-N
XLogP4.51
TPSA132.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-methyl-N-[[5-nitro-2-[4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168617583
2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627486
N-[[2-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619104
2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627399
N-[(Z)-(2-butoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 42459776
4-methyl-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170462
4-methyl-N-[(Z)-(2-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42421877
2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzonitrile
CID 168616860
N-[(2-cyclohexylsulfanyl-5-nitrophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619322
N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 5334769
N-[(E)-[2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 110339591
N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-(4-nitrophenyl)-1,3-thiazol-2-amine
CID 110338645

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168618863) is N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1.
What is the InChIKey of N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is KGWMIZNGRQWNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5S/c1-11-10-28-17(19-11)20-18-9-12-4-2-3-5-15(12)27-16-7-6-13(21(23)24)8-14(16)22(25)26/h2-10H,1H3,(H,19,20).
What are the key properties of N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 399.39 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168618863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).