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

C19H23Cl2N3O4S2 — CID 89181615

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

2-[2-[2-[[(2S)-4-[(3,5-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetic acid (PubChem CID 89181615) has the molecular formula C19H23Cl2N3O4S2 and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-[2-[2-[[(2S)-4-[(3,5-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[(2S)-4-[(3,5-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 89181615
• Molecular Formula: C19H23Cl2N3O4S2
• Molecular Weight: 492.45 g/mol
• Exact Mass: 491.05
• IUPAC Name: 2-[2-[2-[[(2S)-4-[(3,5-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetic acid
• SMILES: O=C(O)CC1=CSC(SCC(=O)NC[C@H]2CN(Cc3cc(Cl)cc(Cl)c3)CCO2)N1
• InChI: InChI=1S/C19H23Cl2N3O4S2/c20-13-3-12(4-14(21)5-13)8-24-1-2-28-16(9-24)7-22-17(25)11-30-19-23-15(10-29-19)6-18(26)27/h3-5,10,16,19,23H,1-2,6-9,11H2,(H,22,25)(H,26,27)/t16-,19?/m0/s1
• InChIKey: JKRHZAAHFFYZSN-UCFFOFKASA-N
• XLogP: 2.98
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.45
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[[(2S)-4-[(3,5-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetic acid (CID 89181615) is 2-[2-[2-[[(2S)-4-[(3,5-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetic acid.

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

The canonical SMILES for 2-[2-[2-[[(2S)-4-[(3,5-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetic acid is O=C(O)CC1=CSC(SCC(=O)NC[C@H]2CN(Cc3cc(Cl)cc(Cl)c3)CCO2)N1.

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

The InChIKey is JKRHZAAHFFYZSN-UCFFOFKASA-N. The full InChI is InChI=1S/C19H23Cl2N3O4S2/c20-13-3-12(4-14(21)5-13)8-24-1-2-28-16(9-24)7-22-17(25)11-30-19-23-15(10-29-19)6-18(26)27/h3-5,10,16,19,23H,1-2,6-9,11H2,(H,22,25)(H,26,27)/t16-,19?/m0/s1.

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

2-[2-[2-[[(2S)-4-[(3,5-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetic acid has a molecular weight of 492.45 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[(2S)-4-[(3,5-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-2,3-dihydro-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 89181615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).