2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide

C18H13FN4O4S — CID 135702498

IUPAC2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(Cc1csc(-c2ccc(F)cc2)n1)N/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13FN4O4S/c19-13-4-2-12(3-5-13)18-21-14(10-28-18)8-17(25)22-20-9-11-1-6-16(24)15(7-11)23(26)27/h1-7,9-10,24H,8H2,(H,22,25)/b20-9-
InChIKeyARDGGEYJPKLXHT-UKWGHVSLSA-N
MW400.39 g/mol
LogP3.26
Rot. Bonds6

About 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide

2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 135702498) has the molecular formula C18H13FN4O4S and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
PubChem CID135702498
Molecular FormulaC18H13FN4O4S
Molecular Weight400.39 g/mol
Exact Mass400.06
IUPAC Name2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
SMILESO=C(Cc1csc(-c2ccc(F)cc2)n1)N/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H13FN4O4S/c19-13-4-2-12(3-5-13)18-21-14(10-28-18)8-17(25)22-20-9-11-1-6-16(24)15(7-11)23(26)27/h1-7,9-10,24H,8H2,(H,22,25)/b20-9-
InChIKeyARDGGEYJPKLXHT-UKWGHVSLSA-N
XLogP3.26
TPSA117.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135702473
N-[(Z)-(3-fluorophenyl)methylideneamino]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 8882365
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 8882743
N-[(3-fluorophenyl)methylideneamino]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 139238045
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-propoxyphenyl)methylideneamino]acetamide
CID 8882609
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]acetamide
CID 8882713
4-[(Z)-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 9463629
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 8882699
N-[(Z)-(4-ethyl-3-nitrophenyl)methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463624
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-hydroxyphenyl)acetamide
CID 135405790
N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 135726770
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]acetamide
CID 135689827

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide (CID 135702498) is 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide is O=C(Cc1csc(-c2ccc(F)cc2)n1)N/N=C\c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is ARDGGEYJPKLXHT-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H13FN4O4S/c19-13-4-2-12(3-5-13)18-21-14(10-28-18)8-17(25)22-20-9-11-1-6-16(24)15(7-11)23(26)27/h1-7,9-10,24H,8H2,(H,22,25)/b20-9-.
What are the key properties of 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide?
2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 400.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135702498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).