2-[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazole-5-carboxylic acid

C30H33ClN2O8S — CID 23118092

About 2-[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazole-5-carboxylic acid

2-[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 23118092) has the molecular formula C30H33ClN2O8S and a molecular weight of 617.12 g/mol. Its IUPAC name is 2-[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 23118092
• Molecular Formula: C30H33ClN2O8S
• Molecular Weight: 617.12 g/mol
• Exact Mass: 616.16
• IUPAC Name: 2-[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazole-5-carboxylic acid
• SMILES: COc1cccc(C2OC(CCc3ncc(C(=O)O)s3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C30H33ClN2O8S/c1-17(34)40-16-30(2,3)15-33-21-10-9-18(31)13-20(21)26(19-7-6-8-22(38-4)27(19)39-5)41-23(28(33)35)11-12-25-32-14-24(42-25)29(36)37/h6-10,13-14,23,26H,11-12,15-16H2,1-5H3,(H,36,37)
• InChIKey: MRMATMWDUQGGHW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.12
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazole-5-carboxylic acid (CID 23118092) is 2-[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazole-5-carboxylic acid.

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

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

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

The InChIKey is MRMATMWDUQGGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O8S/c1-17(34)40-16-30(2,3)15-33-21-10-9-18(31)13-20(21)26(19-7-6-8-22(38-4)27(19)39-5)41-23(28(33)35)11-12-25-32-14-24(42-25)29(36)37/h6-10,13-14,23,26H,11-12,15-16H2,1-5H3,(H,36,37).

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

2-[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 617.12 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 23118092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).