(7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C22H18N2O6S — CID 4884957

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(=O)Nc1ccc2c(COC(=O)CC3Sc4ccccc4NC3=O)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O6S/c1-12(25)23-14-6-7-15-13(8-21(27)30-17(15)9-14)11-29-20(26)10-19-22(28)24-16-4-2-3-5-18(16)31-19/h2-9,19H,10-11H2,1H3,(H,23,25)(H,24,28)
InChIKeyPWUYDOZCVLPUQW-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.30
Rot. Bonds5

About (7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

(7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 4884957) has the molecular formula C22H18N2O6S and a molecular weight of 438.46 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID4884957
Molecular FormulaC22H18N2O6S
Molecular Weight438.46 g/mol
Exact Mass438.09
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCC(=O)Nc1ccc2c(COC(=O)CC3Sc4ccccc4NC3=O)cc(=O)oc2c1
InChIInChI=1S/C22H18N2O6S/c1-12(25)23-14-6-7-15-13(8-21(27)30-17(15)9-14)11-29-20(26)10-19-22(28)24-16-4-2-3-5-18(16)31-19/h2-9,19H,10-11H2,1H3,(H,23,25)(H,24,28)
InChIKeyPWUYDOZCVLPUQW-UHFFFAOYSA-N
XLogP3.30
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 4884957) is (7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is CC(=O)Nc1ccc2c(COC(=O)CC3Sc4ccccc4NC3=O)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is PWUYDOZCVLPUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6S/c1-12(25)23-14-6-7-15-13(8-21(27)30-17(15)9-14)11-29-20(26)10-19-22(28)24-16-4-2-3-5-18(16)31-19/h2-9,19H,10-11H2,1H3,(H,23,25)(H,24,28).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
(7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 438.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 4884957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).