2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate

C22H22ClN3O5S2 — CID 145325393

About 2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate

2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate (PubChem CID 145325393) has the molecular formula C22H22ClN3O5S2 and a molecular weight of 508.02 g/mol. Its IUPAC name is 2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate.

Molecular Properties

• Compound Name: 2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate
• PubChem CID: 145325393
• Molecular Formula: C22H22ClN3O5S2
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.07
• IUPAC Name: 2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate
• SMILES: Cc1cccnc1N(Cc1cnc(Cl)s1)C(=O)C(C(=O)OCCS(C)(=O)=O)c1ccccc1
• InChI: InChI=1S/C22H22ClN3O5S2/c1-15-7-6-10-24-19(15)26(14-17-13-25-22(23)32-17)20(27)18(16-8-4-3-5-9-16)21(28)31-11-12-33(2,29)30/h3-10,13,18H,11-12,14H2,1-2H3
• InChIKey: PWSXMWQRGMHIGN-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 106.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate?

The IUPAC name of 2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate (CID 145325393) is 2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate.

What is the SMILES notation for 2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate?

The canonical SMILES for 2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate is Cc1cccnc1N(Cc1cnc(Cl)s1)C(=O)C(C(=O)OCCS(C)(=O)=O)c1ccccc1.

What is the InChIKey of 2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate?

The InChIKey is PWSXMWQRGMHIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S2/c1-15-7-6-10-24-19(15)26(14-17-13-25-22(23)32-17)20(27)18(16-8-4-3-5-9-16)21(28)31-11-12-33(2,29)30/h3-10,13,18H,11-12,14H2,1-2H3.

What are the key properties of 2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate?

2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate has a molecular weight of 508.02 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonylethyl 3-[(2-chloro-1,3-thiazol-5-yl)methyl-(3-methyl-2-pyridinyl)amino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 145325393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).