methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate

C19H19ClN2O4S — CID 127049184

About methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate

methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate (PubChem CID 127049184) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate
• PubChem CID: 127049184
• Molecular Formula: C19H19ClN2O4S
• Molecular Weight: 406.89 g/mol
• Exact Mass: 406.08
• IUPAC Name: methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate
• SMILES: COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C)s1
• InChI: InChI=1S/C19H19ClN2O4S/c1-11-3-4-12(27-11)10-22-8-7-21-16(22)6-5-13-17(19(25)26-2)14(23)9-15(24)18(13)20/h3-4,7-9,23-24H,5-6,10H2,1-2H3
• InChIKey: BXBPDAYTOBGSSU-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.89
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate?

The IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate (CID 127049184) is methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate.

What is the SMILES notation for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate?

The canonical SMILES for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(C)s1.

What is the InChIKey of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate?

The InChIKey is BXBPDAYTOBGSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c1-11-3-4-12(27-11)10-22-8-7-21-16(22)6-5-13-17(19(25)26-2)14(23)9-15(24)18(13)20/h3-4,7-9,23-24H,5-6,10H2,1-2H3.

What are the key properties of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate?

methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate has a molecular weight of 406.89 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(5-methylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]benzoate is sourced from PubChem (CID 127049184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).