2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid

C10H10ClNO2S — CID 84631047

IUPAC2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
SMILESO=C(O)CN1CCSc2cc(Cl)ccc21
InChIInChI=1S/C10H10ClNO2S/c11-7-1-2-8-9(5-7)15-4-3-12(8)6-10(13)14/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeyWMCNPXBUUHQFRP-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.34
Rot. Bonds2

About 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid

2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid (PubChem CID 84631047) has the molecular formula C10H10ClNO2S and a molecular weight of 243.71 g/mol. Its IUPAC name is 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
PubChem CID84631047
Molecular FormulaC10H10ClNO2S
Molecular Weight243.71 g/mol
Exact Mass243.01
IUPAC Name2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
SMILESO=C(O)CN1CCSc2cc(Cl)ccc21
InChIInChI=1S/C10H10ClNO2S/c11-7-1-2-8-9(5-7)15-4-3-12(8)6-10(13)14/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeyWMCNPXBUUHQFRP-UHFFFAOYSA-N
XLogP2.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid?
The IUPAC name of 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid (CID 84631047) is 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid.
What is the SMILES notation for 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid?
The canonical SMILES for 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid is O=C(O)CN1CCSc2cc(Cl)ccc21.
What is the InChIKey of 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid?
The InChIKey is WMCNPXBUUHQFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2S/c11-7-1-2-8-9(5-7)15-4-3-12(8)6-10(13)14/h1-2,5H,3-4,6H2,(H,13,14).
What are the key properties of 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid?
2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid has a molecular weight of 243.71 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid is sourced from PubChem (CID 84631047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).