N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide

C19H17FN4O4S — CID 30063115

IUPACN-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2nccn2-c2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17FN4O4S/c1-2-28-15-6-7-16(17(11-15)24(26)27)22-18(25)12-29-19-21-8-9-23(19)14-5-3-4-13(20)10-14/h3-11H,2,12H2,1H3,(H,22,25)
InChIKeyKMLUDLMNLJLGTI-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.05
Rot. Bonds8

About N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide

N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 30063115) has the molecular formula C19H17FN4O4S and a molecular weight of 416.43 g/mol. Its IUPAC name is N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID30063115
Molecular FormulaC19H17FN4O4S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC NameN-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide
SMILESCCOc1ccc(NC(=O)CSc2nccn2-c2cccc(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17FN4O4S/c1-2-28-15-6-7-16(17(11-15)24(26)27)22-18(25)12-29-19-21-8-9-23(19)14-5-3-4-13(20)10-14/h3-11H,2,12H2,1H3,(H,22,25)
InChIKeyKMLUDLMNLJLGTI-UHFFFAOYSA-N
XLogP4.05
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylphenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 17487470
N-(4-ethoxy-2-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 23770323
N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 30063099
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 40518450
2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 8010785
N-(4-ethoxy-2-nitrophenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3456400
2-(2,5-dimethylphenyl)sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 35986495
2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 30802090
N-(2-chloro-4-fluorophenyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 40665623
N-(2-ethoxyphenyl)-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 4092411
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 42122994
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(4-ethoxy-2-nitrophenyl)acetamide
CID 26388946

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide (CID 30063115) is N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide is CCOc1ccc(NC(=O)CSc2nccn2-c2cccc(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is KMLUDLMNLJLGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c1-2-28-15-6-7-16(17(11-15)24(26)27)22-18(25)12-29-19-21-8-9-23(19)14-5-3-4-13(20)10-14/h3-11H,2,12H2,1H3,(H,22,25).
What are the key properties of N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide?
N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 416.43 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-nitrophenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 30063115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).