(2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one

C14H17N3OS2 — CID 94820943

IUPAC(2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one
SMILESC[C@H](Nc1nc2ccccc2s1)C(=O)N1CCSCC1
InChIInChI=1S/C14H17N3OS2/c1-10(13(18)17-6-8-19-9-7-17)15-14-16-11-4-2-3-5-12(11)20-14/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyUVAWYNKCPNFMER-JTQLQIEISA-N
MW307.44 g/mol
LogP2.67
Rot. Bonds3

About (2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one

(2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 94820943) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one
PubChem CID94820943
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one
SMILESC[C@H](Nc1nc2ccccc2s1)C(=O)N1CCSCC1
InChIInChI=1S/C14H17N3OS2/c1-10(13(18)17-6-8-19-9-7-17)15-14-16-11-4-2-3-5-12(11)20-14/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyUVAWYNKCPNFMER-JTQLQIEISA-N
XLogP2.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one (CID 94820943) is (2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one is C[C@H](Nc1nc2ccccc2s1)C(=O)N1CCSCC1.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one?
The InChIKey is UVAWYNKCPNFMER-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-10(13(18)17-6-8-19-9-7-17)15-14-16-11-4-2-3-5-12(11)20-14/h2-5,10H,6-9H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one?
(2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 307.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 94820943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).