ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate

C13H13ClN2O2S — CID 1080939

IUPACethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ncc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C13H13ClN2O2S/c1-2-18-12(17)8-19-13-15-7-11(16-13)9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyGPESWMXRAMVZRR-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.39
Rot. Bonds5

About ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate (PubChem CID 1080939) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate
PubChem CID1080939
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Nameethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ncc(-c2ccc(Cl)cc2)[nH]1
InChIInChI=1S/C13H13ClN2O2S/c1-2-18-12(17)8-19-13-15-7-11(16-13)9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3,(H,15,16)
InChIKeyGPESWMXRAMVZRR-UHFFFAOYSA-N
XLogP3.39
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(N-[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]anilino)acetate
CID 55547450
2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 6486869
2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3212460
ethyl 2-[[2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1118596
ethyl 2-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate
CID 165346345
ethyl 4-[[2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]butanoate
CID 35039348
4-chloro-N'-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 46825614
ethyl 2-[[5-(4-chlorophenyl)-4-(2-hydroxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 818299
ethyl 2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 799674
ethyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]acetate
CID 11953523
1-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]-3-undecoxypropan-2-ol
CID 139821535
ethyl 2-[4-(4-chlorophenyl)-6-(difluoromethyl)pyrimidin-2-yl]sulfanylacetate
CID 19615536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate (CID 1080939) is ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1ncc(-c2ccc(Cl)cc2)[nH]1.
What is the InChIKey of ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate?
The InChIKey is GPESWMXRAMVZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-2-18-12(17)8-19-13-15-7-11(16-13)9-3-5-10(14)6-4-9/h3-7H,2,8H2,1H3,(H,15,16).
What are the key properties of ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate has a molecular weight of 296.78 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-chlorophenyl)-1H-imidazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 1080939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).