2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid

C20H23Cl2N3O4S2 — CID 67168586

About 2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid

2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid (PubChem CID 67168586) has the molecular formula C20H23Cl2N3O4S2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid
• PubChem CID: 67168586
• Molecular Formula: C20H23Cl2N3O4S2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 503.05
• IUPAC Name: 2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(CCCSc1nc(C(=O)O)cs1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1
• InChI: InChI=1S/C20H23Cl2N3O4S2/c21-15-4-3-13(8-16(15)22)10-25-5-6-29-14(11-25)9-23-18(26)2-1-7-30-20-24-17(12-31-20)19(27)28/h3-4,8,12,14H,1-2,5-7,9-11H2,(H,23,26)(H,27,28)
• InChIKey: SMOVRAVNDWLUAI-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid (CID 67168586) is 2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid is O=C(CCCSc1nc(C(=O)O)cs1)NCC1CN(Cc2ccc(Cl)c(Cl)c2)CCO1.

What is the InChIKey of 2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid?

The InChIKey is SMOVRAVNDWLUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O4S2/c21-15-4-3-13(8-16(15)22)10-25-5-6-29-14(11-25)9-23-18(26)2-1-7-30-20-24-17(12-31-20)19(27)28/h3-4,8,12,14H,1-2,5-7,9-11H2,(H,23,26)(H,27,28).

What are the key properties of 2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid?

2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 504.46 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-4-oxobutyl]sulfanyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67168586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).