2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide

C17H13ClN4O3S — CID 40575376

IUPAC2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O3S/c18-12-5-7-13(8-6-12)21-10-9-19-17(21)26-11-16(23)20-14-3-1-2-4-15(14)22(24)25/h1-10H,11H2,(H,20,23)
InChIKeyDGVPOQIRBULLJD-UHFFFAOYSA-N
MW388.84 g/mol
LogP4.16
Rot. Bonds6

About 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide

2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide (PubChem CID 40575376) has the molecular formula C17H13ClN4O3S and a molecular weight of 388.84 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
PubChem CID40575376
Molecular FormulaC17H13ClN4O3S
Molecular Weight388.84 g/mol
Exact Mass388.04
IUPAC Name2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide
SMILESO=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O3S/c18-12-5-7-13(8-6-12)21-10-9-19-17(21)26-11-16(23)20-14-3-1-2-4-15(14)22(24)25/h1-10H,11H2,(H,20,23)
InChIKeyDGVPOQIRBULLJD-UHFFFAOYSA-N
XLogP4.16
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide (CID 40575376) is 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide is O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
The InChIKey is DGVPOQIRBULLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3S/c18-12-5-7-13(8-6-12)21-10-9-19-17(21)26-11-16(23)20-14-3-1-2-4-15(14)22(24)25/h1-10H,11H2,(H,20,23).
What are the key properties of 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide?
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide has a molecular weight of 388.84 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 40575376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).