methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

C16H20N2O6S — CID 9003630

About methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 9003630) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 9003630
• Molecular Formula: C16H20N2O6S
• Molecular Weight: 368.41 g/mol
• Exact Mass: 368.10
• IUPAC Name: methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CN2CCSC2=O)c1C
• InChI: InChI=1S/C16H20N2O6S/c1-8-12(15(21)23-4)9(2)17-13(8)14(20)10(3)24-11(19)7-18-5-6-25-16(18)22/h10,17H,5-7H2,1-4H3/t10-/m1/s1
• InChIKey: VONNYEQAKBRBOL-SNVBAGLBSA-N
• XLogP: 1.70
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.41
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 9003630) is methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CN2CCSC2=O)c1C.

What is the InChIKey of methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?

The InChIKey is VONNYEQAKBRBOL-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-8-12(15(21)23-4)9(2)17-13(8)14(20)10(3)24-11(19)7-18-5-6-25-16(18)22/h10,17H,5-7H2,1-4H3/t10-/m1/s1.

What are the key properties of methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?

methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 368.41 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9003630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).