(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

C24H23NO5S — CID 2449270

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCc1cc2oc(=O)cc(COC(=O)C[C@H]3Sc4ccccc4NC3=O)c2cc1C(C)C
InChIInChI=1S/C24H23NO5S/c1-13(2)16-10-17-15(9-23(27)30-19(17)8-14(16)3)12-29-22(26)11-21-24(28)25-18-6-4-5-7-20(18)31-21/h4-10,13,21H,11-12H2,1-3H3,(H,25,28)/t21-/m1/s1
InChIKeyKUJKOQMBFMKGTH-OAQYLSRUSA-N
MW437.52 g/mol
LogP4.77
Rot. Bonds5

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 2449270) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID2449270
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESCc1cc2oc(=O)cc(COC(=O)C[C@H]3Sc4ccccc4NC3=O)c2cc1C(C)C
InChIInChI=1S/C24H23NO5S/c1-13(2)16-10-17-15(9-23(27)30-19(17)8-14(16)3)12-29-22(26)11-21-24(28)25-18-6-4-5-7-20(18)31-21/h4-10,13,21H,11-12H2,1-3H3,(H,25,28)/t21-/m1/s1
InChIKeyKUJKOQMBFMKGTH-OAQYLSRUSA-N
XLogP4.77
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2480887
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2478970
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate
CID 55379892
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 3488878
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate
CID 7718271
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 6599141
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853760
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872158

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 2449270) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is Cc1cc2oc(=O)cc(COC(=O)C[C@H]3Sc4ccccc4NC3=O)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is KUJKOQMBFMKGTH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-13(2)16-10-17-15(9-23(27)30-19(17)8-14(16)3)12-29-22(26)11-21-24(28)25-18-6-4-5-7-20(18)31-21/h4-10,13,21H,11-12H2,1-3H3,(H,25,28)/t21-/m1/s1.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 437.52 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 2449270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).