ethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate

C21H21ClN2O3S — CID 134126244

IUPACethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2)SC(c2nc3ccccc3[nH]2)C1(C)O
InChIInChI=1S/C21H21ClN2O3S/c1-3-27-20(25)16-17(12-8-10-13(22)11-9-12)28-18(21(16,2)26)19-23-14-6-4-5-7-15(14)24-19/h4-11,16-18,26H,3H2,1-2H3,(H,23,24)
InChIKeyABRZASAJLLAMOH-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.68
Rot. Bonds4

About ethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate

ethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate (PubChem CID 134126244) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is ethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate
PubChem CID134126244
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Nameethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate
SMILESCCOC(=O)C1C(c2ccc(Cl)cc2)SC(c2nc3ccccc3[nH]2)C1(C)O
InChIInChI=1S/C21H21ClN2O3S/c1-3-27-20(25)16-17(12-8-10-13(22)11-9-12)28-18(21(16,2)26)19-23-14-6-4-5-7-15(14)24-19/h4-11,16-18,26H,3H2,1-2H3,(H,23,24)
InChIKeyABRZASAJLLAMOH-UHFFFAOYSA-N
XLogP4.68
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate?
The IUPAC name of ethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate (CID 134126244) is ethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate.
What is the SMILES notation for ethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate?
The canonical SMILES for ethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate is CCOC(=O)C1C(c2ccc(Cl)cc2)SC(c2nc3ccccc3[nH]2)C1(C)O.
What is the InChIKey of ethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate?
The InChIKey is ABRZASAJLLAMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-3-27-20(25)16-17(12-8-10-13(22)11-9-12)28-18(21(16,2)26)19-23-14-6-4-5-7-15(14)24-19/h4-11,16-18,26H,3H2,1-2H3,(H,23,24).
What are the key properties of ethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate?
ethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate has a molecular weight of 416.93 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1H-benzimidazol-2-yl)-2-(4-chlorophenyl)-4-hydroxy-4-methylthiolane-3-carboxylate is sourced from PubChem (CID 134126244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).