1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C19H16N2O4S — CID 8922685

IUPAC1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)CSc2ccccc21)OCc1nc2ccccc2o1
InChIInChI=1S/C19H16N2O4S/c22-18-12-26-16-8-4-2-6-14(16)21(18)10-9-19(23)24-11-17-20-13-5-1-3-7-15(13)25-17/h1-8H,9-12H2
InChIKeyQGJSLSUFFCLBBG-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.40
Rot. Bonds5

About 1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8922685) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8922685
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)CSc2ccccc21)OCc1nc2ccccc2o1
InChIInChI=1S/C19H16N2O4S/c22-18-12-26-16-8-4-2-6-14(16)21(18)10-9-19(23)24-11-17-20-13-5-1-3-7-15(13)25-17/h1-8H,9-12H2
InChIKeyQGJSLSUFFCLBBG-UHFFFAOYSA-N
XLogP3.40
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 40763818
(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921354
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921695
(4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922581
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921299
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119
2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921422
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921288
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921794
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylmethoxypropanamide
CID 9227596
(5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921925

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8922685) is 1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is O=C(CCN1C(=O)CSc2ccccc21)OCc1nc2ccccc2o1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is QGJSLSUFFCLBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c22-18-12-26-16-8-4-2-6-14(16)21(18)10-9-19(23)24-11-17-20-13-5-1-3-7-15(13)25-17/h1-8H,9-12H2.
What are the key properties of 1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 368.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8922685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).