N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

C19H16N4O4S — CID 110337589

IUPACN-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2sc(-c3ccccc3)nc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O4S/c1-12-17(28-19(21-12)14-6-4-3-5-7-14)18(24)22-20-11-13-8-9-16(27-2)15(10-13)23(25)26/h3-11H,1-2H3,(H,22,24)/b20-11+
InChIKeyUNXMCPJMILNMAA-RGVLZGJSSA-N
MW396.43 g/mol
LogP3.80
Rot. Bonds6

About N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide

N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 110337589) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID110337589
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC NameN-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2sc(-c3ccccc3)nc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N4O4S/c1-12-17(28-19(21-12)14-6-4-3-5-7-14)18(24)22-20-11-13-8-9-16(27-2)15(10-13)23(25)26/h3-11H,1-2H3,(H,22,24)/b20-11+
InChIKeyUNXMCPJMILNMAA-RGVLZGJSSA-N
XLogP3.80
TPSA106.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 89469656
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-hydroxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 136508307
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110337134
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 19165666
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 840681
2-amino-N-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 110510231
2-chloro-N-[(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 958341
2-(2-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 89469836
N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 110527345
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657832
4-[[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 7894601
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 110337589) is N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2sc(-c3ccccc3)nc2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is UNXMCPJMILNMAA-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-12-17(28-19(21-12)14-6-4-3-5-7-14)18(24)22-20-11-13-8-9-16(27-2)15(10-13)23(25)26/h3-11H,1-2H3,(H,22,24)/b20-11+.
What are the key properties of N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 110337589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).