2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide

C19H18N4O4S — CID 26816808

IUPAC2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCOc1ccccc1Cn1ccnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O4S/c1-27-17-8-3-2-5-14(17)12-22-10-9-20-19(22)28-13-18(24)21-15-6-4-7-16(11-15)23(25)26/h2-11H,12-13H2,1H3,(H,21,24)
InChIKeyRBOUYHBTSLXZSD-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.58
Rot. Bonds8

About 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide

2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide (PubChem CID 26816808) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
PubChem CID26816808
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
SMILESCOc1ccccc1Cn1ccnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O4S/c1-27-17-8-3-2-5-14(17)12-22-10-9-20-19(22)28-13-18(24)21-15-6-4-7-16(11-15)23(25)26/h2-11H,12-13H2,1H3,(H,21,24)
InChIKeyRBOUYHBTSLXZSD-UHFFFAOYSA-N
XLogP3.58
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.58
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-(4-acetamidophenyl)-2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 26816811
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 22585512
N-(4-acetylphenyl)-2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22585532
N-(1,3-benzodioxol-5-yl)-2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22585526
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 29063574
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 1140068
2-(1-cyclopentylimidazol-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 27548780
N-(3-chlorophenyl)-2-[1-[(2-chlorophenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22585503
2-[[4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3142146
2-[1-[(2-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 22585488
2-(2-methoxyphenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 39695127
2-[[4-amino-5-[(2E)-2-[1-(3,4-dimethoxyphenyl)ethylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 17074875

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide (CID 26816808) is 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide is COc1ccccc1Cn1ccnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The InChIKey is RBOUYHBTSLXZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-27-17-8-3-2-5-14(17)12-22-10-9-20-19(22)28-13-18(24)21-15-6-4-7-16(11-15)23(25)26/h2-11H,12-13H2,1H3,(H,21,24).
What are the key properties of 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide has a molecular weight of 398.44 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 26816808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).