3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid

C12H14ClNO2S — CID 84641687

IUPAC3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
SMILESCC1CN(CCC(=O)O)c2c(Cl)cccc2S1
InChIInChI=1S/C12H14ClNO2S/c1-8-7-14(6-5-11(15)16)12-9(13)3-2-4-10(12)17-8/h2-4,8H,5-7H2,1H3,(H,15,16)
InChIKeyGNSZZGOPCSCBGR-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.12
Rot. Bonds3

About 3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid

3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid (PubChem CID 84641687) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
PubChem CID84641687
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
SMILESCC1CN(CCC(=O)O)c2c(Cl)cccc2S1
InChIInChI=1S/C12H14ClNO2S/c1-8-7-14(6-5-11(15)16)12-9(13)3-2-4-10(12)17-8/h2-4,8H,5-7H2,1H3,(H,15,16)
InChIKeyGNSZZGOPCSCBGR-UHFFFAOYSA-N
XLogP3.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid (CID 84641687) is 3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid is CC1CN(CCC(=O)O)c2c(Cl)cccc2S1.
What is the InChIKey of 3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid?
The InChIKey is GNSZZGOPCSCBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-8-7-14(6-5-11(15)16)12-9(13)3-2-4-10(12)17-8/h2-4,8H,5-7H2,1H3,(H,15,16).
What are the key properties of 3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid?
3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid has a molecular weight of 271.77 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid is sourced from PubChem (CID 84641687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).