azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide

C36H36N6O7S2 — CID 158817675

About azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide

azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 158817675) has the molecular formula C36H36N6O7S2 and a molecular weight of 728.85 g/mol. Its IUPAC name is azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 158817675
• Molecular Formula: C36H36N6O7S2
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.21
• IUPAC Name: azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide
• SMILES: CCOC(=O)c1csc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)cs3)c2)C1=O.N
• InChI: InChI=1S/C19H18N2O4S.C17H15N3O3S.H3N/c1-3-25-17(22)15-12-26-16(20-15)14-6-4-5-13(11-14)7-8-19(24)9-10-21(2)18(19)23;1-20-8-7-17(23,16(20)22)6-5-11-3-2-4-12(9-11)15-19-13(10-24-15)14(18)21;/h4-6,11-12,24H,3,9-10H2,1-2H3;2-4,9-10,23H,7-8H2,1H3,(H2,18,21);1H3/t19-;17-;/m00./s1
• InChIKey: PHKFHPDHLZWKCU-CJCXVOEWSA-N
• XLogP: 2.95
• TPSA: 211.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide (CID 158817675) is azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide is CCOC(=O)c1csc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)cs3)c2)C1=O.N.

What is the InChIKey of azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is PHKFHPDHLZWKCU-CJCXVOEWSA-N. The full InChI is InChI=1S/C19H18N2O4S.C17H15N3O3S.H3N/c1-3-25-17(22)15-12-26-16(20-15)14-6-4-5-13(11-14)7-8-19(24)9-10-21(2)18(19)23;1-20-8-7-17(23,16(20)22)6-5-11-3-2-4-12(9-11)15-19-13(10-24-15)14(18)21;/h4-6,11-12,24H,3,9-10H2,1-2H3;2-4,9-10,23H,7-8H2,1H3,(H2,18,21);1H3/t19-;17-;/m00./s1.

What are the key properties of azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide?

azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 728.85 g/mol, XLogP of 2.95, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for azane;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158817675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).