ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate

C21H21N3O3S — CID 55547450

IUPACethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1ncc(-c2ccccc2)[nH]1)c1ccccc1
InChIInChI=1S/C21H21N3O3S/c1-2-27-20(26)14-24(17-11-7-4-8-12-17)19(25)15-28-21-22-13-18(23-21)16-9-5-3-6-10-16/h3-13H,2,14-15H2,1H3,(H,22,23)
InChIKeyJTFRRDXNXVZXGV-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.77
Rot. Bonds8

About ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate

ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate (PubChem CID 55547450) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate
PubChem CID55547450
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Nameethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1ncc(-c2ccccc2)[nH]1)c1ccccc1
InChIInChI=1S/C21H21N3O3S/c1-2-27-20(26)14-24(17-11-7-4-8-12-17)19(25)15-28-21-22-13-18(23-21)16-9-5-3-6-10-16/h3-13H,2,14-15H2,1H3,(H,22,23)
InChIKeyJTFRRDXNXVZXGV-UHFFFAOYSA-N
XLogP3.77
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate (CID 55547450) is ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)CSc1ncc(-c2ccccc2)[nH]1)c1ccccc1.
What is the InChIKey of ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate?
The InChIKey is JTFRRDXNXVZXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-2-27-20(26)14-24(17-11-7-4-8-12-17)19(25)15-28-21-22-13-18(23-21)16-9-5-3-6-10-16/h3-13H,2,14-15H2,1H3,(H,22,23).
What are the key properties of ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate?
ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate has a molecular weight of 395.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate is sourced from PubChem (CID 55547450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).