[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

C19H15N3O3S2 — CID 8724410

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8724410) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
• PubChem CID: 8724410
• Molecular Formula: C19H15N3O3S2
• Molecular Weight: 397.48 g/mol
• Exact Mass: 397.06
• IUPAC Name: [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
• SMILES: Cc1csc([C@@H](C#N)C(=O)COC(=O)c2sc(-c3ccccc3)nc2C)n1
• InChI: InChI=1S/C19H15N3O3S2/c1-11-10-26-18(21-11)14(8-20)15(23)9-25-19(24)16-12(2)22-17(27-16)13-6-4-3-5-7-13/h3-7,10,14H,9H2,1-2H3/t14-/m0/s1
• InChIKey: OCYQQEPPTKYLNL-AWEZNQCLSA-N
• XLogP: 3.92
• TPSA: 92.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.48
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?

The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate (CID 8724410) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is Cc1csc([C@@H](C#N)C(=O)COC(=O)c2sc(-c3ccccc3)nc2C)n1.

What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?

The InChIKey is OCYQQEPPTKYLNL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c1-11-10-26-18(21-11)14(8-20)15(23)9-25-19(24)16-12(2)22-17(27-16)13-6-4-3-5-7-13/h3-7,10,14H,9H2,1-2H3/t14-/m0/s1.

What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate?

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8724410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).