9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid

C21H22N2O5S — CID 142722177

IUPAC9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(=O)O)sc1C(N1CCOCC1)CO2
InChIInChI=1S/C21H22N2O5S/c1-21(2,26)6-5-13-3-4-16-14(11-13)17-18(29-19(22-17)20(24)25)15(12-28-16)23-7-9-27-10-8-23/h3-4,11,15,26H,7-10,12H2,1-2H3,(H,24,25)
InChIKeyFSCLYZFUDFJLPY-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.40
Rot. Bonds2

About 9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid

9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid (PubChem CID 142722177) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid.

Molecular Properties

Compound Name9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid
PubChem CID142722177
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(=O)O)sc1C(N1CCOCC1)CO2
InChIInChI=1S/C21H22N2O5S/c1-21(2,26)6-5-13-3-4-16-14(11-13)17-18(29-19(22-17)20(24)25)15(12-28-16)23-7-9-27-10-8-23/h3-4,11,15,26H,7-10,12H2,1-2H3,(H,24,25)
InChIKeyFSCLYZFUDFJLPY-UHFFFAOYSA-N
XLogP2.40
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid?
The IUPAC name of 9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid (CID 142722177) is 9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid.
What is the SMILES notation for 9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid?
The canonical SMILES for 9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid is CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(=O)O)sc1C(N1CCOCC1)CO2.
What is the InChIKey of 9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid?
The InChIKey is FSCLYZFUDFJLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-21(2,26)6-5-13-3-4-16-14(11-13)17-18(29-19(22-17)20(24)25)15(12-28-16)23-7-9-27-10-8-23/h3-4,11,15,26H,7-10,12H2,1-2H3,(H,24,25).
What are the key properties of 9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid?
9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid has a molecular weight of 414.48 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxy-3-methylbut-1-ynyl)-4-morpholin-4-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 142722177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).