(7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C21H17NO6S — CID 2480887

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCOc1ccc2c(COC(=O)C[C@@H]3Sc4ccccc4NC3=O)cc(=O)oc2c1
InChIInChI=1S/C21H17NO6S/c1-26-13-6-7-14-12(8-20(24)28-16(14)9-13)11-27-19(23)10-18-21(25)22-15-4-2-3-5-17(15)29-18/h2-9,18H,10-11H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyANIJAGIIVRSADG-SFHVURJKSA-N
MW411.44 g/mol
LogP3.35
Rot. Bonds5

About (7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

(7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 2480887) has the molecular formula C21H17NO6S and a molecular weight of 411.44 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID2480887
Molecular FormulaC21H17NO6S
Molecular Weight411.44 g/mol
Exact Mass411.08
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCOc1ccc2c(COC(=O)C[C@@H]3Sc4ccccc4NC3=O)cc(=O)oc2c1
InChIInChI=1S/C21H17NO6S/c1-26-13-6-7-14-12(8-20(24)28-16(14)9-13)11-27-19(23)10-18-21(25)22-15-4-2-3-5-17(15)29-18/h2-9,18H,10-11H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyANIJAGIIVRSADG-SFHVURJKSA-N
XLogP3.35
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2449270
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2478970
(7-methoxy-2-oxochromen-4-yl)methyl (3S)-3-phenylbutanoate
CID 7227766
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7300483
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 7810301
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
N-(2,5-dimethoxyphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 1289338
(7-methoxy-2-oxochromen-4-yl)methyl 2-(2,4-dichlorophenoxy)acetate
CID 5154223
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 2480887) is (7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is COc1ccc2c(COC(=O)C[C@@H]3Sc4ccccc4NC3=O)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is ANIJAGIIVRSADG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H17NO6S/c1-26-13-6-7-14-12(8-20(24)28-16(14)9-13)11-27-19(23)10-18-21(25)22-15-4-2-3-5-17(15)29-18/h2-9,18H,10-11H2,1H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 411.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 2480887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).