propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate

C22H20N2O4S — CID 39086338

IUPACpropyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate
SMILESCCCOC(=O)c1cccc(CN2C(=O)COc3ccc(-c4cscn4)cc32)c1
InChIInChI=1S/C22H20N2O4S/c1-2-8-27-22(26)17-5-3-4-15(9-17)11-24-19-10-16(18-13-29-14-23-18)6-7-20(19)28-12-21(24)25/h3-7,9-10,13-14H,2,8,11-12H2,1H3
InChIKeyMFAWHYMXEJHJHN-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.30
Rot. Bonds6

About propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate

propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate (PubChem CID 39086338) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namepropyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate
PubChem CID39086338
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Namepropyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate
SMILESCCCOC(=O)c1cccc(CN2C(=O)COc3ccc(-c4cscn4)cc32)c1
InChIInChI=1S/C22H20N2O4S/c1-2-8-27-22(26)17-5-3-4-15(9-17)11-24-19-10-16(18-13-29-14-23-18)6-7-20(19)28-12-21(24)25/h3-7,9-10,13-14H,2,8,11-12H2,1H3
InChIKeyMFAWHYMXEJHJHN-UHFFFAOYSA-N
XLogP4.30
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate with MolForge

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Related Compounds

propyl 3-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411234
2-methoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086298
2-phenoxyethyl 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086299
N-methyl-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086431
(4-methylcyclohexyl) 2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetate
CID 39086308
4-(2-oxo-2-thiophen-2-ylethyl)-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 39086387
N-(2-methoxyphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086098
N-(4-acetamidophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086181
N-(3,4-dimethylphenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086119
4-(2-morpholin-4-ylethyl)-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 39086444
4-propan-2-yl-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 39086347
N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086120

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate?
The IUPAC name of propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate (CID 39086338) is propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate.
What is the SMILES notation for propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate?
The canonical SMILES for propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate is CCCOC(=O)c1cccc(CN2C(=O)COc3ccc(-c4cscn4)cc32)c1.
What is the InChIKey of propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate?
The InChIKey is MFAWHYMXEJHJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-2-8-27-22(26)17-5-3-4-15(9-17)11-24-19-10-16(18-13-29-14-23-18)6-7-20(19)28-12-21(24)25/h3-7,9-10,13-14H,2,8,11-12H2,1H3.
What are the key properties of propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate?
propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate has a molecular weight of 408.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]methyl]benzoate is sourced from PubChem (CID 39086338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).