2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid

C29H33ClN2O7S — CID 23118111

About 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid

2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid (PubChem CID 23118111) has the molecular formula C29H33ClN2O7S and a molecular weight of 589.11 g/mol. Its IUPAC name is 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid
• PubChem CID: 23118111
• Molecular Formula: C29H33ClN2O7S
• Molecular Weight: 589.11 g/mol
• Exact Mass: 588.17
• IUPAC Name: 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid
• SMILES: COc1cccc(C2OC(CCc3ncc(CC(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C29H33ClN2O7S/c1-29(2,16-33)15-32-21-9-8-17(30)12-20(21)26(19-6-5-7-22(37-3)27(19)38-4)39-23(28(32)36)10-11-24-31-14-18(40-24)13-25(34)35/h5-9,12,14,23,26,33H,10-11,13,15-16H2,1-4H3,(H,34,35)
• InChIKey: ZAPMHZPLDIQCAZ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.11
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid?

The IUPAC name of 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid (CID 23118111) is 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid.

What is the SMILES notation for 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid?

The canonical SMILES for 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid is COc1cccc(C2OC(CCc3ncc(CC(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid?

The InChIKey is ZAPMHZPLDIQCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O7S/c1-29(2,16-33)15-32-21-9-8-17(30)12-20(21)26(19-6-5-7-22(37-3)27(19)38-4)39-23(28(32)36)10-11-24-31-14-18(40-24)13-25(34)35/h5-9,12,14,23,26,33H,10-11,13,15-16H2,1-4H3,(H,34,35).

What are the key properties of 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid?

2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid has a molecular weight of 589.11 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 23118111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).