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

C19H16N4O5S — CID 110527345

IUPACN-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCOc1cc([N+](=O)[O-])c(/C=N\NC(=O)c2nc(-c3ccccc3)sc2C)cc1O
InChIInChI=1S/C19H16N4O5S/c1-11-17(21-19(29-11)12-6-4-3-5-7-12)18(25)22-20-10-13-8-15(24)16(28-2)9-14(13)23(26)27/h3-10,24H,1-2H3,(H,22,25)/b20-10-
InChIKeyNFEMKNSQJZWJEL-JMIUGGIZSA-N
MW412.43 g/mol
LogP3.50
Rot. Bonds6

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

N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 110527345) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID110527345
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC NameN-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCOc1cc([N+](=O)[O-])c(/C=N\NC(=O)c2nc(-c3ccccc3)sc2C)cc1O
InChIInChI=1S/C19H16N4O5S/c1-11-17(21-19(29-11)12-6-4-3-5-7-12)18(25)22-20-10-13-8-15(24)16(28-2)9-14(13)23(26)27/h3-10,24H,1-2H3,(H,22,25)/b20-10-
InChIKeyNFEMKNSQJZWJEL-JMIUGGIZSA-N
XLogP3.50
TPSA126.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-methoxyphenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 110527260
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110337589
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 1010029
5-methyl-2-phenyl-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-4-carboxamide
CID 110527251
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 5370784
2-(4-chlorophenyl)-N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]acetamide
CID 110515806
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 4631028
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 6169330
N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 89469656
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 126037543
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110337134
N-(2-methoxyphenyl)-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide
CID 110650217

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide (CID 110527345) is N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide is COc1cc([N+](=O)[O-])c(/C=N\NC(=O)c2nc(-c3ccccc3)sc2C)cc1O.
What is the InChIKey of N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is NFEMKNSQJZWJEL-JMIUGGIZSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-11-17(21-19(29-11)12-6-4-3-5-7-12)18(25)22-20-10-13-8-15(24)16(28-2)9-14(13)23(26)27/h3-10,24H,1-2H3,(H,22,25)/b20-10-.
What are the key properties of N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide?
N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-hydroxy-4-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 110527345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).