(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C22H19NO5S — CID 2478970

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCc1ccc2c(COC(=O)C[C@@H]3Sc4ccccc4NC3=O)cc(=O)oc2c1C
InChIInChI=1S/C22H19NO5S/c1-12-7-8-15-14(9-20(25)28-21(15)13(12)2)11-27-19(24)10-18-22(26)23-16-5-3-4-6-17(16)29-18/h3-9,18H,10-11H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyDYAPRQDAAPAVDE-SFHVURJKSA-N
MW409.46 g/mol
LogP3.96
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 2478970) has the molecular formula C22H19NO5S and a molecular weight of 409.46 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID2478970
Molecular FormulaC22H19NO5S
Molecular Weight409.46 g/mol
Exact Mass409.10
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCc1ccc2c(COC(=O)C[C@@H]3Sc4ccccc4NC3=O)cc(=O)oc2c1C
InChIInChI=1S/C22H19NO5S/c1-12-7-8-15-14(9-20(25)28-21(15)13(12)2)11-27-19(24)10-18-22(26)23-16-5-3-4-6-17(16)29-18/h3-9,18H,10-11H2,1-2H3,(H,23,26)/t18-/m0/s1
InChIKeyDYAPRQDAAPAVDE-SFHVURJKSA-N
XLogP3.96
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate with MolForge

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Launch Full Analysis

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-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2480887
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607411
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736191
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 23102177
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16570097
(3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55641778
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42966957
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276494

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 2478970) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is Cc1ccc2c(COC(=O)C[C@@H]3Sc4ccccc4NC3=O)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is DYAPRQDAAPAVDE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19NO5S/c1-12-7-8-15-14(9-20(25)28-21(15)13(12)2)11-27-19(24)10-18-22(26)23-16-5-3-4-6-17(16)29-18/h3-9,18H,10-11H2,1-2H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 409.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 2478970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).