methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate

C17H21N3O6S2 — CID 123123587

About methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 123123587) has the molecular formula C17H21N3O6S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 123123587
• Molecular Formula: C17H21N3O6S2
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.09
• IUPAC Name: methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCCOc1c[nH]c(CS(=O)CC(=O)Nc2nc(C)c(C(=O)OC)s2)cc1=O
• InChI: InChI=1S/C17H21N3O6S2/c1-4-5-26-13-7-18-11(6-12(13)21)8-28(24)9-14(22)20-17-19-10(2)15(27-17)16(23)25-3/h6-7H,4-5,8-9H2,1-3H3,(H,18,21)(H,19,20,22)
• InChIKey: RFUGAGWHXQWGRE-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 127.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 123123587) is methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate is CCCOc1c[nH]c(CS(=O)CC(=O)Nc2nc(C)c(C(=O)OC)s2)cc1=O.

What is the InChIKey of methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is RFUGAGWHXQWGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S2/c1-4-5-26-13-7-18-11(6-12(13)21)8-28(24)9-14(22)20-17-19-10(2)15(27-17)16(23)25-3/h6-7H,4-5,8-9H2,1-3H3,(H,18,21)(H,19,20,22).

What are the key properties of methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate?

methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-2-[[2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 123123587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).