3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

C23H24ClN3O6S — CID 127253330

About 3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 127253330) has the molecular formula C23H24ClN3O6S and a molecular weight of 505.98 g/mol. Its IUPAC name is 3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 127253330
• Molecular Formula: C23H24ClN3O6S
• Molecular Weight: 505.98 g/mol
• Exact Mass: 505.11
• IUPAC Name: 3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
• SMILES: COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCC(=O)Nc3nc(C)cs3)C[C@H]1C)C2=O
• InChI: InChI=1S/C23H24ClN3O6S/c1-11-7-13(25-6-5-17(29)27-22-26-12(2)10-34-22)8-16(28)23(11)21(30)18-14(31-3)9-15(32-4)19(24)20(18)33-23/h8-11,25H,5-7H2,1-4H3,(H,26,27,29)/t11-,23+/m1/s1
• InChIKey: CNDCXWPEGMCJEB-BGJPBQGDSA-N
• XLogP: 3.55
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.98
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 127253330) is 3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCC(=O)Nc3nc(C)cs3)C[C@H]1C)C2=O.

What is the InChIKey of 3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is CNDCXWPEGMCJEB-BGJPBQGDSA-N. The full InChI is InChI=1S/C23H24ClN3O6S/c1-11-7-13(25-6-5-17(29)27-22-26-12(2)10-34-22)8-16(28)23(11)21(30)18-14(31-3)9-15(32-4)19(24)20(18)33-23/h8-11,25H,5-7H2,1-4H3,(H,26,27,29)/t11-,23+/m1/s1.

What are the key properties of 3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?

3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 505.98 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,4'-cyclohexene]-1'-yl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 127253330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).