2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

C21H23NO4S — CID 8921422

IUPAC2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCc1cc(C)cc(OCCOC(=O)CCN2C(=O)CSc3ccccc32)c1
InChIInChI=1S/C21H23NO4S/c1-15-11-16(2)13-17(12-15)25-9-10-26-21(24)7-8-22-18-5-3-4-6-19(18)27-14-20(22)23/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyPYZXZDLHGCYLRN-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.75
Rot. Bonds7

About 2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate

2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (PubChem CID 8921422) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.

Molecular Properties

Compound Name2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
PubChem CID8921422
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
SMILESCc1cc(C)cc(OCCOC(=O)CCN2C(=O)CSc3ccccc32)c1
InChIInChI=1S/C21H23NO4S/c1-15-11-16(2)13-17(12-15)25-9-10-26-21(24)7-8-22-18-5-3-4-6-19(18)27-14-20(22)23/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyPYZXZDLHGCYLRN-UHFFFAOYSA-N
XLogP3.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921604
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922080
(4,5-dimethoxy-2-methylphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922581
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921611
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922119
(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921354
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922505
(5-acetyl-2-ethoxyphenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921925
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8922394
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921892
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921299
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921625

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The IUPAC name of 2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate (CID 8921422) is 2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate.
What is the SMILES notation for 2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The canonical SMILES for 2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is Cc1cc(C)cc(OCCOC(=O)CCN2C(=O)CSc3ccccc32)c1.
What is the InChIKey of 2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
The InChIKey is PYZXZDLHGCYLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-15-11-16(2)13-17(12-15)25-9-10-26-21(24)7-8-22-18-5-3-4-6-19(18)27-14-20(22)23/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate?
2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate has a molecular weight of 385.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenoxy)ethyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate is sourced from PubChem (CID 8921422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).