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

C21H18N6O3S — CID 168579502

IUPACN-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C21H18N6O3S/c1-30-20-8-7-15(9-17(20)12-26-13-18(11-23-26)27(28)29)10-22-25-21-24-19(14-31-21)16-5-3-2-4-6-16/h2-11,13-14H,12H2,1H3,(H,24,25)
InChIKeyNZCGLAPPFIXJIS-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.42
Rot. Bonds8

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

N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168579502) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168579502
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC NameN-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C21H18N6O3S/c1-30-20-8-7-15(9-17(20)12-26-13-18(11-23-26)27(28)29)10-22-25-21-24-19(14-31-21)16-5-3-2-4-6-16/h2-11,13-14H,12H2,1H3,(H,24,25)
InChIKeyNZCGLAPPFIXJIS-UHFFFAOYSA-N
XLogP4.42
TPSA107.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.42
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

ethyl 2-[2-[2-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623577
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-2-methylaniline
CID 4594928
3-[[2-methoxy-5-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]methyl]-5,5-dimethylimidazolidine-2,4-dione
CID 168578658
N-[[4-methoxy-3-[(2-methoxyphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576710
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532467
1-ethyl-3-[(Z)-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]thiourea
CID 28896229
N-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579506
2-methoxy-5-[(E)-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 110339446
N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577859
N-[(4-chloro-3-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578178
N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576686
N-[[4-methoxy-3-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579122

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168579502) is N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is COc1ccc(C=NNc2nc(-c3ccccc3)cs2)cc1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is NZCGLAPPFIXJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-30-20-8-7-15(9-17(20)12-26-13-18(11-23-26)27(28)29)10-22-25-21-24-19(14-31-21)16-5-3-2-4-6-16/h2-11,13-14H,12H2,1H3,(H,24,25).
What are the key properties of N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 434.48 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168579502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).