ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate

C13H14ClNO2S2 — CID 102199552

IUPACethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSC1=Nc2cc(Cl)ccc2CS1
InChIInChI=1S/C13H14ClNO2S2/c1-2-17-12(16)5-6-18-13-15-11-7-10(14)4-3-9(11)8-19-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyIKPYUJLQBAQNLJ-UHFFFAOYSA-N
MW315.85 g/mol
LogP4.26
Rot. Bonds4

About ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate

ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate (PubChem CID 102199552) has the molecular formula C13H14ClNO2S2 and a molecular weight of 315.85 g/mol. Its IUPAC name is ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate
PubChem CID102199552
Molecular FormulaC13H14ClNO2S2
Molecular Weight315.85 g/mol
Exact Mass315.02
IUPAC Nameethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)CCSC1=Nc2cc(Cl)ccc2CS1
InChIInChI=1S/C13H14ClNO2S2/c1-2-17-12(16)5-6-18-13-15-11-7-10(14)4-3-9(11)8-19-13/h3-4,7H,2,5-6,8H2,1H3
InChIKeyIKPYUJLQBAQNLJ-UHFFFAOYSA-N
XLogP4.26
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-(4-chlorophenyl)butanoate
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ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
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ethyl 4-(4-chloro-2-methylphenyl)-4-oxobutanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate (CID 102199552) is ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate is CCOC(=O)CCSC1=Nc2cc(Cl)ccc2CS1.
What is the InChIKey of ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate?
The InChIKey is IKPYUJLQBAQNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S2/c1-2-17-12(16)5-6-18-13-15-11-7-10(14)4-3-9(11)8-19-13/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate?
ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate has a molecular weight of 315.85 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(7-chloro-4H-3,1-benzothiazin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 102199552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).