(4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C21H23NO5S — CID 8922581

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCOc1cc(C)c(COC(=O)CCN2C(=O)CSc3ccccc32)cc1OC
InChIInChI=1S/C21H23NO5S/c1-14-10-17(25-2)18(26-3)11-15(14)12-27-21(24)8-9-22-16-6-4-5-7-19(16)28-13-20(22)23/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyUGGNNRCIWCRDDE-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.58
Rot. Bonds7

About (4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

(4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8922581) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8922581
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCOc1cc(C)c(COC(=O)CCN2C(=O)CSc3ccccc32)cc1OC
InChIInChI=1S/C21H23NO5S/c1-14-10-17(25-2)18(26-3)11-15(14)12-27-21(24)8-9-22-16-6-4-5-7-19(16)28-13-20(22)23/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyUGGNNRCIWCRDDE-UHFFFAOYSA-N
XLogP3.58
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921925
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921625
(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921354
2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921422
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921611
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922080
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604
(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
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzothiazin-3-one
CID 9033998
1,3-benzoxazol-2-ylmethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922685
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922703

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8922581) is (4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is COc1cc(C)c(COC(=O)CCN2C(=O)CSc3ccccc32)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is UGGNNRCIWCRDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-14-10-17(25-2)18(26-3)11-15(14)12-27-21(24)8-9-22-16-6-4-5-7-19(16)28-13-20(22)23/h4-7,10-11H,8-9,12-13H2,1-3H3.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
(4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 401.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8922581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).