ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate

C19H24N2O4S — CID 11349386

IUPACethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
SMILESCCOC(=O)CCCN1C(=O)C(C)(C)Oc2ccc(C3=NCCS3)cc21
InChIInChI=1S/C19H24N2O4S/c1-4-24-16(22)6-5-10-21-14-12-13(17-20-9-11-26-17)7-8-15(14)25-19(2,3)18(21)23/h7-8,12H,4-6,9-11H2,1-3H3
InChIKeyVYSGXQYXWLXTCL-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.03
Rot. Bonds6

About ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate

ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate (PubChem CID 11349386) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
PubChem CID11349386
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Nameethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate
SMILESCCOC(=O)CCCN1C(=O)C(C)(C)Oc2ccc(C3=NCCS3)cc21
InChIInChI=1S/C19H24N2O4S/c1-4-24-16(22)6-5-10-21-14-12-13(17-20-9-11-26-17)7-8-15(14)25-19(2,3)18(21)23/h7-8,12H,4-6,9-11H2,1-3H3
InChIKeyVYSGXQYXWLXTCL-UHFFFAOYSA-N
XLogP3.03
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate?
The IUPAC name of ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate (CID 11349386) is ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate.
What is the SMILES notation for ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate?
The canonical SMILES for ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate is CCOC(=O)CCCN1C(=O)C(C)(C)Oc2ccc(C3=NCCS3)cc21.
What is the InChIKey of ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate?
The InChIKey is VYSGXQYXWLXTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-4-24-16(22)6-5-10-21-14-12-13(17-20-9-11-26-17)7-8-15(14)25-19(2,3)18(21)23/h7-8,12H,4-6,9-11H2,1-3H3.
What are the key properties of ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate?
ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate has a molecular weight of 376.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(4,5-dihydro-1,3-thiazol-2-yl)-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl]butanoate is sourced from PubChem (CID 11349386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).