N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C19H18N4O4S — CID 110532539

IUPACN-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCCOc1cc(/C=N\Nc2nc(-c3ccccc3)cs2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C19H18N4O4S/c1-3-27-17-10-13(9-16(23(24)25)18(17)26-2)11-20-22-19-21-15(12-28-19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,21,22)/b20-11-
InChIKeyFFRKXYKHTJPLHS-JAIQZWGSSA-N
MW398.44 g/mol
LogP4.57
Rot. Bonds8

About N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 110532539) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID110532539
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESCCOc1cc(/C=N\Nc2nc(-c3ccccc3)cs2)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C19H18N4O4S/c1-3-27-17-10-13(9-16(23(24)25)18(17)26-2)11-20-22-19-21-15(12-28-19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,21,22)/b20-11-
InChIKeyFFRKXYKHTJPLHS-JAIQZWGSSA-N
XLogP4.57
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(Z)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110532534
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578846
N-[(Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 110529774
N-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578906
ethyl 2-[2-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 110531978
ethyl 2-[2-ethoxy-6-iodo-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetate
CID 168578386
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510799
N-[(Z)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 110531201
2-ethoxy-4-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2845141
2-ethoxy-6-nitro-4-[(Z)-[(4-thiophen-2-yl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 136781771
N-[(4-ethoxy-3-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577238
2-[2-ethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-nitrophenoxy]propanoic acid
CID 168618281

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 110532539) is N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is CCOc1cc(/C=N\Nc2nc(-c3ccccc3)cs2)cc([N+](=O)[O-])c1OC.
What is the InChIKey of N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is FFRKXYKHTJPLHS-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-3-27-17-10-13(9-16(23(24)25)18(17)26-2)11-20-22-19-21-15(12-28-19)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,21,22)/b20-11-.
What are the key properties of N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 398.44 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 110532539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).