(2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C17H18N2O4S — CID 35622961

IUPAC(2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCCc1nc(COC(=O)CCN2C(=O)COc3ccccc32)cs1
InChIInChI=1S/C17H18N2O4S/c1-2-15-18-12(11-24-15)9-23-17(21)7-8-19-13-5-3-4-6-14(13)22-10-16(19)20/h3-6,11H,2,7-10H2,1H3
InChIKeyOCDCIJHESLZDBA-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.56
Rot. Bonds6

About (2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

(2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 35622961) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name(2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID35622961
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCCc1nc(COC(=O)CCN2C(=O)COc3ccccc32)cs1
InChIInChI=1S/C17H18N2O4S/c1-2-15-18-12(11-24-15)9-23-17(21)7-8-19-13-5-3-4-6-14(13)22-10-16(19)20/h3-6,11H,2,7-10H2,1H3
InChIKeyOCDCIJHESLZDBA-UHFFFAOYSA-N
XLogP2.56
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 27791500
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737415
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
(4-pyrazol-1-ylphenyl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 16571840
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645098
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737385
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737431
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737413
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737344
ethyl 4-methyl-2-oxo-6-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyloxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55394557
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of (2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 35622961) is (2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for (2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for (2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is CCc1nc(COC(=O)CCN2C(=O)COc3ccccc32)cs1.
What is the InChIKey of (2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is OCDCIJHESLZDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-2-15-18-12(11-24-15)9-23-17(21)7-8-19-13-5-3-4-6-14(13)22-10-16(19)20/h3-6,11H,2,7-10H2,1H3.
What are the key properties of (2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
(2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 346.41 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-thiazol-4-yl)methyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 35622961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).