2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C14H13N7O3S — CID 168627613

IUPAC2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2cccc(OCn3ccc([N+](=O)[O-])n3)c2)n1
InChIInChI=1S/C14H13N7O3S/c15-12-8-25-14(17-12)18-16-7-10-2-1-3-11(6-10)24-9-20-5-4-13(19-20)21(22)23/h1-8H,9,15H2,(H,17,18)
InChIKeyFFSXAYZZZOCTAX-UHFFFAOYSA-N
MW359.37 g/mol
LogP2.31
Rot. Bonds7

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

2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627613) has the molecular formula C14H13N7O3S and a molecular weight of 359.37 g/mol. Its IUPAC name is 2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627613
Molecular FormulaC14H13N7O3S
Molecular Weight359.37 g/mol
Exact Mass359.08
IUPAC Name2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2cccc(OCn3ccc([N+](=O)[O-])n3)c2)n1
InChIInChI=1S/C14H13N7O3S/c15-12-8-25-14(17-12)18-16-7-10-2-1-3-11(6-10)24-9-20-5-4-13(19-20)21(22)23/h1-8H,9,15H2,(H,17,18)
InChIKeyFFSXAYZZZOCTAX-UHFFFAOYSA-N
XLogP2.31
TPSA133.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.31
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'}

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Related Compounds

N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578346
2-N-[[3-(methoxymethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625808
2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627336
2-N-[[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627399
2-N-[[3-[(2-bromophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627303
2-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626867
2-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627147
2-N-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627876
2-N-[[3-(3-morpholin-4-ylpropoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627165
2-N-[(3-butan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627054
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

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627613) is 2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is Nc1csc(NN=Cc2cccc(OCn3ccc([N+](=O)[O-])n3)c2)n1.
What is the InChIKey of 2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is FFSXAYZZZOCTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O3S/c15-12-8-25-14(17-12)18-16-7-10-2-1-3-11(6-10)24-9-20-5-4-13(19-20)21(22)23/h1-8H,9,15H2,(H,17,18).
What are the key properties of 2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 359.37 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).