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

C28H31ClN2O7S — CID 59805537

IUPAC2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3nc(C)c(C(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C28H31ClN2O7S/c1-15-25(27(34)35)39-22(30-15)12-21-26(33)31(13-28(2,3)14-32)19-10-9-16(29)11-18(19)23(38-21)17-7-6-8-20(36-4)24(17)37-5/h6-11,21,23,32H,12-14H2,1-5H3,(H,34,35)/t21-,23-/m1/s1
InChIKeyQPQGLTIFIKJRJU-FYYLOGMGSA-N
MW575.08 g/mol
LogP4.90
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]-4-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]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 59805537) has the molecular formula C28H31ClN2O7S and a molecular weight of 575.08 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]-4-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]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID59805537
Molecular FormulaC28H31ClN2O7S
Molecular Weight575.08 g/mol
Exact Mass574.15
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]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOc1cccc([C@H]2O[C@H](Cc3nc(C)c(C(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C28H31ClN2O7S/c1-15-25(27(34)35)39-22(30-15)12-21-26(33)31(13-28(2,3)14-32)19-10-9-16(29)11-18(19)23(38-21)17-7-6-8-20(36-4)24(17)37-5/h6-11,21,23,32H,12-14H2,1-5H3,(H,34,35)/t21-,23-/m1/s1
InChIKeyQPQGLTIFIKJRJU-FYYLOGMGSA-N
XLogP4.90
TPSA118.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.08
LogP ≤ 54.90
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]-4-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]-4-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]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 59805537) 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]-4-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]-4-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]-4-methyl-1,3-thiazole-5-carboxylic acid is COc1cccc([C@H]2O[C@H](Cc3nc(C)c(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]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is QPQGLTIFIKJRJU-FYYLOGMGSA-N. The full InChI is InChI=1S/C28H31ClN2O7S/c1-15-25(27(34)35)39-22(30-15)12-21-26(33)31(13-28(2,3)14-32)19-10-9-16(29)11-18(19)23(38-21)17-7-6-8-20(36-4)24(17)37-5/h6-11,21,23,32H,12-14H2,1-5H3,(H,34,35)/t21-,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]-4-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]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 575.08 g/mol, XLogP of 4.90, 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]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59805537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).