2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C19H19NO4S — CID 42966957

IUPAC2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1cccc(OCCOC(=O)CC2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C19H19NO4S/c1-13-5-4-6-14(11-13)23-9-10-24-18(21)12-17-19(22)20-15-7-2-3-8-16(15)25-17/h2-8,11,17H,9-10,12H2,1H3,(H,20,22)
InChIKeyWKCPZNIFWJLVBK-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.42
Rot. Bonds6

About 2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 42966957) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID42966957
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCc1cccc(OCCOC(=O)CC2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C19H19NO4S/c1-13-5-4-6-14(11-13)23-9-10-24-18(21)12-17-19(22)20-15-7-2-3-8-16(15)25-17/h2-8,11,17H,9-10,12H2,1H3,(H,20,22)
InChIKeyWKCPZNIFWJLVBK-UHFFFAOYSA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276927
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 23102177
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetohydrazide
CID 9470831
ethyl 2-(7-methyl-3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 10333090
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
(3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 55641778
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
N-[2-(3-fluorophenoxy)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55657436
ethyl 2-(6,11-dihydrobenzo[c][1,5]benzothiazepin-6-yl)acetate
CID 11066499
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607024
(2-chloro-6-fluorophenyl)methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276636

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 42966957) is 2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is Cc1cccc(OCCOC(=O)CC2Sc3ccccc3NC2=O)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is WKCPZNIFWJLVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-13-5-4-6-14(11-13)23-9-10-24-18(21)12-17-19(22)20-15-7-2-3-8-16(15)25-17/h2-8,11,17H,9-10,12H2,1H3,(H,20,22).
What are the key properties of 2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 357.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 42966957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).