3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid

C21H23Cl2N3O4S2 — CID 67168971

About 3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 67168971) has the molecular formula C21H23Cl2N3O4S2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
• PubChem CID: 67168971
• Molecular Formula: C21H23Cl2N3O4S2
• Molecular Weight: 516.47 g/mol
• Exact Mass: 515.05
• IUPAC Name: 3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
• SMILES: Cc1nc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)sc1C=CC(=O)O
• InChI: InChI=1S/C21H23Cl2N3O4S2/c1-13-18(4-5-20(28)29)32-21(25-13)31-12-19(27)24-9-15-11-26(6-7-30-15)10-14-2-3-16(22)17(23)8-14/h2-5,8,15H,6-7,9-12H2,1H3,(H,24,27)(H,28,29)
• InChIKey: UAAFPTLRUXHMCJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?

The IUPAC name of 3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 67168971) is 3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?

The canonical SMILES for 3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is Cc1nc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)sc1C=CC(=O)O.

What is the InChIKey of 3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?

The InChIKey is UAAFPTLRUXHMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4S2/c1-13-18(4-5-20(28)29)32-21(25-13)31-12-19(27)24-9-15-11-26(6-7-30-15)10-14-2-3-16(22)17(23)8-14/h2-5,8,15H,6-7,9-12H2,1H3,(H,24,27)(H,28,29).

What are the key properties of 3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?

3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 516.47 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 67168971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).