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

C29H33ClN2O7S — CID 23118055

IUPAC2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(C2OC(CCCc3nc(C(=O)O)cs3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C29H33ClN2O7S/c1-29(2,16-33)15-32-21-12-11-17(30)13-19(21)25(18-7-5-8-22(37-3)26(18)38-4)39-23(27(32)34)9-6-10-24-31-20(14-40-24)28(35)36/h5,7-8,11-14,23,25,33H,6,9-10,15-16H2,1-4H3,(H,35,36)
InChIKeyCWZKYRHGOWYOHO-UHFFFAOYSA-N
MW589.11 g/mol
LogP5.37
Rot. Bonds11

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

2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 23118055) has the molecular formula C29H33ClN2O7S and a molecular weight of 589.11 g/mol. Its IUPAC name is 2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID23118055
Molecular FormulaC29H33ClN2O7S
Molecular Weight589.11 g/mol
Exact Mass588.17
IUPAC Name2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cccc(C2OC(CCCc3nc(C(=O)O)cs3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C29H33ClN2O7S/c1-29(2,16-33)15-32-21-12-11-17(30)13-19(21)25(18-7-5-8-22(37-3)26(18)38-4)39-23(27(32)34)9-6-10-24-31-20(14-40-24)28(35)36/h5,7-8,11-14,23,25,33H,6,9-10,15-16H2,1-4H3,(H,35,36)
InChIKeyCWZKYRHGOWYOHO-UHFFFAOYSA-N
XLogP5.37
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.11
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid (CID 23118055) is 2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid is COc1cccc(C2OC(CCCc3nc(C(=O)O)cs3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CWZKYRHGOWYOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O7S/c1-29(2,16-33)15-32-21-12-11-17(30)13-19(21)25(18-7-5-8-22(37-3)26(18)38-4)39-23(27(32)34)9-6-10-24-31-20(14-40-24)28(35)36/h5,7-8,11-14,23,25,33H,6,9-10,15-16H2,1-4H3,(H,35,36).
What are the key properties of 2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid?
2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 589.11 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 23118055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).