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

C20H16N6O3S — CID 168578346

IUPACN-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccn(COc2cccc(C=NNc3nc(-c4ccccc4)cs3)c2)n1
InChIInChI=1S/C20H16N6O3S/c27-26(28)19-9-10-25(24-19)14-29-17-8-4-5-15(11-17)12-21-23-20-22-18(13-30-20)16-6-2-1-3-7-16/h1-13H,14H2,(H,22,23)
InChIKeySDGFYBVAUPFLQX-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.40
Rot. Bonds8

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

N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168578346) has the molecular formula C20H16N6O3S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168578346
Molecular FormulaC20H16N6O3S
Molecular Weight420.45 g/mol
Exact Mass420.10
IUPAC NameN-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1ccn(COc2cccc(C=NNc3nc(-c4ccccc4)cs3)c2)n1
InChIInChI=1S/C20H16N6O3S/c27-26(28)19-9-10-25(24-19)14-29-17-8-4-5-15(11-17)12-21-23-20-22-18(13-30-20)16-6-2-1-3-7-16/h1-13H,14H2,(H,22,23)
InChIKeySDGFYBVAUPFLQX-UHFFFAOYSA-N
XLogP4.40
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.40
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'}

Analyze N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine 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-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627613
N-[(Z)-(3-ethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 27277708
2-[[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 168576992
4-(3-methoxyphenyl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110536570
4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110340829
4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 118721943
N-[[3-(3,5-dichlorophenoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577542
N-[(3-methoxyphenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 3138871
N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576988
4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787862
N-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532534
N-[(Z)-(3-butoxyphenyl)methylideneamino]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 110533642

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168578346) is N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is O=[N+]([O-])c1ccn(COc2cccc(C=NNc3nc(-c4ccccc4)cs3)c2)n1.
What is the InChIKey of N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is SDGFYBVAUPFLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O3S/c27-26(28)19-9-10-25(24-19)14-29-17-8-4-5-15(11-17)12-21-23-20-22-18(13-30-20)16-6-2-1-3-7-16/h1-13H,14H2,(H,22,23).
What are the key properties of N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 420.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-nitropyrazol-1-yl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168578346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).