methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate

C22H27Cl2N3O4S2 — CID 67170204

About methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate

methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate (PubChem CID 67170204) has the molecular formula C22H27Cl2N3O4S2 and a molecular weight of 532.52 g/mol. Its IUPAC name is methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate
• PubChem CID: 67170204
• Molecular Formula: C22H27Cl2N3O4S2
• Molecular Weight: 532.52 g/mol
• Exact Mass: 531.08
• IUPAC Name: methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)c1csc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1
• InChI: InChI=1S/C22H27Cl2N3O4S2/c1-22(2,20(29)30-3)18-12-32-21(26-18)33-13-19(28)25-9-15-11-27(6-7-31-15)10-14-4-5-16(23)17(24)8-14/h4-5,8,12,15H,6-7,9-11,13H2,1-3H3,(H,25,28)
• InChIKey: PAAYHKQETXAIGW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate?

The IUPAC name of methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate (CID 67170204) is methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate?

The canonical SMILES for methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate is COC(=O)C(C)(C)c1csc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)n1.

What is the InChIKey of methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate?

The InChIKey is PAAYHKQETXAIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O4S2/c1-22(2,20(29)30-3)18-12-32-21(26-18)33-13-19(28)25-9-15-11-27(6-7-31-15)10-14-4-5-16(23)17(24)8-14/h4-5,8,12,15H,6-7,9-11,13H2,1-3H3,(H,25,28).

What are the key properties of methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate?

methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate has a molecular weight of 532.52 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate is sourced from PubChem (CID 67170204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).