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

C17H14N6O6S — CID 168627486

IUPAC2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1cc(C=NNc2nc(N)cs2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N6O6S/c1-28-15-6-10(8-19-21-17-20-16(18)9-30-17)2-4-14(15)29-13-5-3-11(22(24)25)7-12(13)23(26)27/h2-9H,18H2,1H3,(H,20,21)
InChIKeyKEDBMGZFOYAPNG-UHFFFAOYSA-N
MW430.40 g/mol
LogP3.79
Rot. Bonds8

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

2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627486) has the molecular formula C17H14N6O6S and a molecular weight of 430.40 g/mol. Its IUPAC name is 2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627486
Molecular FormulaC17H14N6O6S
Molecular Weight430.40 g/mol
Exact Mass430.07
IUPAC Name2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1cc(C=NNc2nc(N)cs2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N6O6S/c1-28-15-6-10(8-19-21-17-20-16(18)9-30-17)2-4-14(15)29-13-5-3-11(22(24)25)7-12(13)23(26)27/h2-9H,18H2,1H3,(H,20,21)
InChIKeyKEDBMGZFOYAPNG-UHFFFAOYSA-N
XLogP3.79
TPSA168.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627399
N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 5334769
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]aniline
CID 169383316
2-N-[[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626338
2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628370
2-N-[[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626329
4-(3,4-dimethoxyphenyl)-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110531574
2-N-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
2-N-[(4-iodo-3-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628362
N-[[2-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618863
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111745
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 40963712

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627486) is 2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine is COc1cc(C=NNc2nc(N)cs2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is KEDBMGZFOYAPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O6S/c1-28-15-6-10(8-19-21-17-20-16(18)9-30-17)2-4-14(15)29-13-5-3-11(22(24)25)7-12(13)23(26)27/h2-9H,18H2,1H3,(H,20,21).
What are the key properties of 2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 430.40 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).