ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate

C18H17NO2S2 — CID 55424885

IUPACethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate
SMILESCCOC(=O)C(SC1=Nc2ccccc2CS1)c1ccccc1
InChIInChI=1S/C18H17NO2S2/c1-2-21-17(20)16(13-8-4-3-5-9-13)23-18-19-15-11-7-6-10-14(15)12-22-18/h3-11,16H,2,12H2,1H3
InChIKeyLMUUUHAABUYKCD-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.96
Rot. Bonds4

About ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate

ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate (PubChem CID 55424885) has the molecular formula C18H17NO2S2 and a molecular weight of 343.47 g/mol. Its IUPAC name is ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate
PubChem CID55424885
Molecular FormulaC18H17NO2S2
Molecular Weight343.47 g/mol
Exact Mass343.07
IUPAC Nameethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate
SMILESCCOC(=O)C(SC1=Nc2ccccc2CS1)c1ccccc1
InChIInChI=1S/C18H17NO2S2/c1-2-21-17(20)16(13-8-4-3-5-9-13)23-18-19-15-11-7-6-10-14(15)12-22-18/h3-11,16H,2,12H2,1H3
InChIKeyLMUUUHAABUYKCD-UHFFFAOYSA-N
XLogP4.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate?
The IUPAC name of ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate (CID 55424885) is ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate?
The canonical SMILES for ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate is CCOC(=O)C(SC1=Nc2ccccc2CS1)c1ccccc1.
What is the InChIKey of ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate?
The InChIKey is LMUUUHAABUYKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S2/c1-2-21-17(20)16(13-8-4-3-5-9-13)23-18-19-15-11-7-6-10-14(15)12-22-18/h3-11,16H,2,12H2,1H3.
What are the key properties of ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate?
ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate has a molecular weight of 343.47 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-2-phenylacetate is sourced from PubChem (CID 55424885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).