(4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C16H13ClN2O4S — CID 60524248

IUPAC(4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)C2CC(c3ccc(Cl)s3)=NO2)cc1
InChIInChI=1S/C16H13ClN2O4S/c1-9(20)18-10-2-4-11(5-3-10)22-16(21)13-8-12(19-23-13)14-6-7-15(17)24-14/h2-7,13H,8H2,1H3,(H,18,20)
InChIKeyYVMVQQKQZPJPFS-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.46
Rot. Bonds4

About (4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

(4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 60524248) has the molecular formula C16H13ClN2O4S and a molecular weight of 364.81 g/mol. Its IUPAC name is (4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID60524248
Molecular FormulaC16H13ClN2O4S
Molecular Weight364.81 g/mol
Exact Mass364.03
IUPAC Name(4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)C2CC(c3ccc(Cl)s3)=NO2)cc1
InChIInChI=1S/C16H13ClN2O4S/c1-9(20)18-10-2-4-11(5-3-10)22-16(21)13-8-12(19-23-13)14-6-7-15(17)24-14/h2-7,13H,8H2,1H3,(H,18,20)
InChIKeyYVMVQQKQZPJPFS-UHFFFAOYSA-N
XLogP3.46
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of (4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 60524248) is (4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for (4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate is CC(=O)Nc1ccc(OC(=O)C2CC(c3ccc(Cl)s3)=NO2)cc1.
What is the InChIKey of (4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is YVMVQQKQZPJPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S/c1-9(20)18-10-2-4-11(5-3-10)22-16(21)13-8-12(19-23-13)14-6-7-15(17)24-14/h2-7,13H,8H2,1H3,(H,18,20).
What are the key properties of (4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
(4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 364.81 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 60524248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).