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

C29H33ClN2O8S — CID 23118080

About 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-4-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]-1-hydroxyethyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 23118080) has the molecular formula C29H33ClN2O8S and a molecular weight of 605.11 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]-1-hydroxyethyl]-1,3-thiazol-4-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]-1-hydroxyethyl]-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 23118080
• Molecular Formula: C29H33ClN2O8S
• Molecular Weight: 605.11 g/mol
• Exact Mass: 604.16
• 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]-1-hydroxyethyl]-1,3-thiazol-4-yl]acetic acid
• SMILES: COc1cccc(C2OC(CC(O)c3nc(CC(=O)O)cs3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C29H33ClN2O8S/c1-29(2,15-33)14-32-20-9-8-16(30)10-19(20)25(18-6-5-7-22(38-3)26(18)39-4)40-23(28(32)37)12-21(34)27-31-17(13-41-27)11-24(35)36/h5-10,13,21,23,25,33-34H,11-12,14-15H2,1-4H3,(H,35,36)
• InChIKey: AVFKHLSWECJRAK-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 138.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.11
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-1-hydroxyethyl]-1,3-thiazol-4-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]-1-hydroxyethyl]-1,3-thiazol-4-yl]acetic acid (CID 23118080) is 2-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-4-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]-1-hydroxyethyl]-1,3-thiazol-4-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]-1-hydroxyethyl]-1,3-thiazol-4-yl]acetic acid is COc1cccc(C2OC(CC(O)c3nc(CC(=O)O)cs3)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]-1-hydroxyethyl]-1,3-thiazol-4-yl]acetic acid?

The InChIKey is AVFKHLSWECJRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O8S/c1-29(2,15-33)14-32-20-9-8-16(30)10-19(20)25(18-6-5-7-22(38-3)26(18)39-4)40-23(28(32)37)12-21(34)27-31-17(13-41-27)11-24(35)36/h5-10,13,21,23,25,33-34H,11-12,14-15H2,1-4H3,(H,35,36).

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]-1-hydroxyethyl]-1,3-thiazol-4-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]-1-hydroxyethyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 605.11 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 9 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]-1-hydroxyethyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 23118080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).