methyl 3-chloro-2-[2-[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate

C18H16Cl2N2O4S — CID 127049185

About methyl 3-chloro-2-[2-[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate

methyl 3-chloro-2-[2-[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (PubChem CID 127049185) has the molecular formula C18H16Cl2N2O4S and a molecular weight of 427.31 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.

Molecular Properties

• Compound Name: methyl 3-chloro-2-[2-[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
• PubChem CID: 127049185
• Molecular Formula: C18H16Cl2N2O4S
• Molecular Weight: 427.31 g/mol
• Exact Mass: 426.02
• IUPAC Name: methyl 3-chloro-2-[2-[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
• SMILES: COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccc(Cl)s1
• InChI: InChI=1S/C18H16Cl2N2O4S/c1-26-18(25)16-11(17(20)13(24)8-12(16)23)3-5-15-21-6-7-22(15)9-10-2-4-14(19)27-10/h2,4,6-8,23-24H,3,5,9H2,1H3
• InChIKey: UIHMDTBRENUSSC-UHFFFAOYSA-N
• XLogP: 4.28
• 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	427.31
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-chloro-2-[2-[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (CID 127049185) is methyl 3-chloro-2-[2-[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.

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

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

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

The InChIKey is UIHMDTBRENUSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4S/c1-26-18(25)16-11(17(20)13(24)8-12(16)23)3-5-15-21-6-7-22(15)9-10-2-4-14(19)27-10/h2,4,6-8,23-24H,3,5,9H2,1H3.

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

methyl 3-chloro-2-[2-[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate has a molecular weight of 427.31 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-chloro-2-[2-[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is sourced from PubChem (CID 127049185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).