2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid

C20H17ClN2O3S — CID 67695075

IUPAC2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(CN2Cc3ccccc3Oc3ccc(Cl)cc32)nc1C(=O)O
InChIInChI=1S/C20H17ClN2O3S/c1-2-17-19(20(24)25)22-18(27-17)11-23-10-12-5-3-4-6-15(12)26-16-8-7-13(21)9-14(16)23/h3-9H,2,10-11H2,1H3,(H,24,25)
InChIKeyALAMTXYDQNQBQT-UHFFFAOYSA-N
MW400.89 g/mol
LogP5.37
Rot. Bonds4

About 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid

2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid (PubChem CID 67695075) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid
PubChem CID67695075
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid
SMILESCCc1sc(CN2Cc3ccccc3Oc3ccc(Cl)cc32)nc1C(=O)O
InChIInChI=1S/C20H17ClN2O3S/c1-2-17-19(20(24)25)22-18(27-17)11-23-10-12-5-3-4-6-15(12)26-16-8-7-13(21)9-14(16)23/h3-9H,2,10-11H2,1H3,(H,24,25)
InChIKeyALAMTXYDQNQBQT-UHFFFAOYSA-N
XLogP5.37
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid (CID 67695075) is 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid is CCc1sc(CN2Cc3ccccc3Oc3ccc(Cl)cc32)nc1C(=O)O.
What is the InChIKey of 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is ALAMTXYDQNQBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-2-17-19(20(24)25)22-18(27-17)11-23-10-12-5-3-4-6-15(12)26-16-8-7-13(21)9-14(16)23/h3-9H,2,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid?
2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 400.89 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)methyl]-5-ethyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67695075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).