methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate

C27H23N3O4S — CID 139417033

About methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate

methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate (PubChem CID 139417033) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate
• PubChem CID: 139417033
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc3c(c2)C(O)N([C@@H](C(=O)Nc2nccs2)c2ccccc2)C3)cc1
• InChI: InChI=1S/C27H23N3O4S/c1-34-26(33)19-9-7-17(8-10-19)20-11-12-21-16-30(25(32)22(21)15-20)23(18-5-3-2-4-6-18)24(31)29-27-28-13-14-35-27/h2-15,23,25,32H,16H2,1H3,(H,28,29,31)/t23-,25?/m1/s1
• InChIKey: ZCHATAMRBFSLME-XQZUBTRRSA-N
• XLogP: 4.78
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate?

The IUPAC name of methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate (CID 139417033) is methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate.

What is the SMILES notation for methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate?

The canonical SMILES for methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(c2)C(O)N([C@@H](C(=O)Nc2nccs2)c2ccccc2)C3)cc1.

What is the InChIKey of methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate?

The InChIKey is ZCHATAMRBFSLME-XQZUBTRRSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-34-26(33)19-9-7-17(8-10-19)20-11-12-21-16-30(25(32)22(21)15-20)23(18-5-3-2-4-6-18)24(31)29-27-28-13-14-35-27/h2-15,23,25,32H,16H2,1H3,(H,28,29,31)/t23-,25?/m1/s1.

What are the key properties of methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate?

methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate has a molecular weight of 485.57 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-hydroxy-2-[(1R)-2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]-1,3-dihydroisoindol-5-yl]benzoate is sourced from PubChem (CID 139417033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).