4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid

C24H23Cl2N3O4S2 — CID 87294183

About 4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid

4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid (PubChem CID 87294183) has the molecular formula C24H23Cl2N3O4S2 and a molecular weight of 552.51 g/mol. Its IUPAC name is 4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid
• PubChem CID: 87294183
• Molecular Formula: C24H23Cl2N3O4S2
• Molecular Weight: 552.51 g/mol
• Exact Mass: 551.05
• IUPAC Name: 4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid
• SMILES: CC(=O)N(C[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Sc1nc(-c2ccc(C(=O)O)cc2)cs1
• InChI: InChI=1S/C24H23Cl2N3O4S2/c1-15(30)29(35-24-27-22(14-34-24)17-3-5-18(6-4-17)23(31)32)13-19-12-28(8-9-33-19)11-16-2-7-20(25)21(26)10-16/h2-7,10,14,19H,8-9,11-13H2,1H3,(H,31,32)/t19-/m0/s1
• InChIKey: RVPCXVFDTMMBHC-IBGZPJMESA-N
• XLogP: 5.57
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.51
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid?

The IUPAC name of 4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid (CID 87294183) is 4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid.

What is the SMILES notation for 4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid?

The canonical SMILES for 4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid is CC(=O)N(C[C@@H]1CN(Cc2ccc(Cl)c(Cl)c2)CCO1)Sc1nc(-c2ccc(C(=O)O)cc2)cs1.

What is the InChIKey of 4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid?

The InChIKey is RVPCXVFDTMMBHC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23Cl2N3O4S2/c1-15(30)29(35-24-27-22(14-34-24)17-3-5-18(6-4-17)23(31)32)13-19-12-28(8-9-33-19)11-16-2-7-20(25)21(26)10-16/h2-7,10,14,19H,8-9,11-13H2,1H3,(H,31,32)/t19-/m0/s1.

What are the key properties of 4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid?

4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 552.51 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[acetyl-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]amino]sulfanyl-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 87294183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).