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

C14H14N4O5S — CID 136733452

IUPACN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2sc(C)nc2C)c1O
InChIInChI=1S/C14H14N4O5S/c1-7-13(24-8(2)16-7)14(20)17-15-6-9-4-10(18(21)22)5-11(23-3)12(9)19/h4-6,19H,1-3H3,(H,17,20)/b15-6+
InChIKeyCKBOKMZNKWKONO-GIDUJCDVSA-N
MW350.36 g/mol
LogP2.15
Rot. Bonds5

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

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 136733452) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID136733452
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2sc(C)nc2C)c1O
InChIInChI=1S/C14H14N4O5S/c1-7-13(24-8(2)16-7)14(20)17-15-6-9-4-10(18(21)22)5-11(23-3)12(9)19/h4-6,19H,1-3H3,(H,17,20)/b15-6+
InChIKeyCKBOKMZNKWKONO-GIDUJCDVSA-N
XLogP2.15
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
ethyl 2-[(2E)-2-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 136733439
N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 3616787
2-amino-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 136926351
4-bromo-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 3267873
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110337125
2-(3,5-dimethylphenoxy)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135879015
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-pyrrolidin-1-ylbenzamide
CID 135818924
2-[(2-hydroxyethylhydrazinylidene)methyl]-6-methoxy-4-nitrophenol
CID 136704595
1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135667293
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 135615203
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137168358

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 136733452) is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2sc(C)nc2C)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is CKBOKMZNKWKONO-GIDUJCDVSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-7-13(24-8(2)16-7)14(20)17-15-6-9-4-10(18(21)22)5-11(23-3)12(9)19/h4-6,19H,1-3H3,(H,17,20)/b15-6+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 350.36 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 136733452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).