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

C27H29ClN2O7S — CID 59805581

IUPAC2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3ncc(C(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C27H29ClN2O7S/c1-27(2,14-31)13-30-18-9-8-15(28)10-17(18)23(16-6-5-7-19(35-3)24(16)36-4)37-20(25(30)32)11-22-29-12-21(38-22)26(33)34/h5-10,12,20,23,31H,11,13-14H2,1-4H3,(H,33,34)/t20-,23-/m1/s1
InChIKeyLRQRLYQEAQZIEP-NFBKMPQASA-N
MW561.06 g/mol
LogP4.59
Rot. Bonds9

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

2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 59805581) has the molecular formula C27H29ClN2O7S and a molecular weight of 561.06 g/mol. Its IUPAC name is 2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID59805581
Molecular FormulaC27H29ClN2O7S
Molecular Weight561.06 g/mol
Exact Mass560.14
IUPAC Name2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3ncc(C(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C27H29ClN2O7S/c1-27(2,14-31)13-30-18-9-8-15(28)10-17(18)23(16-6-5-7-19(35-3)24(16)36-4)37-20(25(30)32)11-22-29-12-21(38-22)26(33)34/h5-10,12,20,23,31H,11,13-14H2,1-4H3,(H,33,34)/t20-,23-/m1/s1
InChIKeyLRQRLYQEAQZIEP-NFBKMPQASA-N
XLogP4.59
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.06
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid (CID 59805581) is 2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid is COc1cccc([C@H]2O[C@H](Cc3ncc(C(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is LRQRLYQEAQZIEP-NFBKMPQASA-N. The full InChI is InChI=1S/C27H29ClN2O7S/c1-27(2,14-31)13-30-18-9-8-15(28)10-17(18)23(16-6-5-7-19(35-3)24(16)36-4)37-20(25(30)32)11-22-29-12-21(38-22)26(33)34/h5-10,12,20,23,31H,11,13-14H2,1-4H3,(H,33,34)/t20-,23-/m1/s1.
What are the key properties of 2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid?
2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 561.06 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59805581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).