N-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

C13H14N4O4S — CID 4070617

IUPACN-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nccn1C
InChIInChI=1S/C13H14N4O4S/c1-16-6-5-14-13(16)22-8-12(18)15-10-4-3-9(17(19)20)7-11(10)21-2/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyCYLFWHNOSNTHJM-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.07
Rot. Bonds6

About N-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 4070617) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID4070617
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC NameN-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nccn1C
InChIInChI=1S/C13H14N4O4S/c1-16-6-5-14-13(16)22-8-12(18)15-10-4-3-9(17(19)20)7-11(10)21-2/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyCYLFWHNOSNTHJM-UHFFFAOYSA-N
XLogP2.07
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 4070617) is N-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nccn1C.
What is the InChIKey of N-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is CYLFWHNOSNTHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-16-6-5-14-13(16)22-8-12(18)15-10-4-3-9(17(19)20)7-11(10)21-2/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of N-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 322.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-4-nitrophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 4070617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).