(2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid

C11H12N2O5S2 — CID 139014227

IUPAC(2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](NS(=O)(=O)c1cccc2scnc12)C(=O)O
InChIInChI=1S/C11H12N2O5S2/c1-6(14)9(11(15)16)13-20(17,18)8-4-2-3-7-10(8)12-5-19-7/h2-6,9,13-14H,1H3,(H,15,16)/t6-,9-/m0/s1
InChIKeyLXMUHLXXCMEBAH-RCOVLWMOSA-N
MW316.36 g/mol
LogP0.41
Rot. Bonds5

About (2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid

(2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid (PubChem CID 139014227) has the molecular formula C11H12N2O5S2 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid
PubChem CID139014227
Molecular FormulaC11H12N2O5S2
Molecular Weight316.36 g/mol
Exact Mass316.02
IUPAC Name(2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@H](NS(=O)(=O)c1cccc2scnc12)C(=O)O
InChIInChI=1S/C11H12N2O5S2/c1-6(14)9(11(15)16)13-20(17,18)8-4-2-3-7-10(8)12-5-19-7/h2-6,9,13-14H,1H3,(H,15,16)/t6-,9-/m0/s1
InChIKeyLXMUHLXXCMEBAH-RCOVLWMOSA-N
XLogP0.41
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid (CID 139014227) is (2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid is C[C@H](O)[C@H](NS(=O)(=O)c1cccc2scnc12)C(=O)O.
What is the InChIKey of (2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid?
The InChIKey is LXMUHLXXCMEBAH-RCOVLWMOSA-N. The full InChI is InChI=1S/C11H12N2O5S2/c1-6(14)9(11(15)16)13-20(17,18)8-4-2-3-7-10(8)12-5-19-7/h2-6,9,13-14H,1H3,(H,15,16)/t6-,9-/m0/s1.
What are the key properties of (2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid?
(2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid has a molecular weight of 316.36 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1,3-benzothiazol-4-ylsulfonylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 139014227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).