2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile

C13H13N3O3S2 — CID 2339162

IUPAC2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile
SMILESN#CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1
InChIInChI=1S/C13H13N3O3S2/c14-4-3-13-15-11-2-1-10(9-12(11)20-13)21(17,18)16-5-7-19-8-6-16/h1-2,9H,3,5-8H2
InChIKeyMOCBARMWFPZUEP-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.38
Rot. Bonds3

About 2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile

2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile (PubChem CID 2339162) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile
PubChem CID2339162
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile
SMILESN#CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1
InChIInChI=1S/C13H13N3O3S2/c14-4-3-13-15-11-2-1-10(9-12(11)20-13)21(17,18)16-5-7-19-8-6-16/h1-2,9H,3,5-8H2
InChIKeyMOCBARMWFPZUEP-UHFFFAOYSA-N
XLogP1.38
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile?
The IUPAC name of 2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile (CID 2339162) is 2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile is N#CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1.
What is the InChIKey of 2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile?
The InChIKey is MOCBARMWFPZUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c14-4-3-13-15-11-2-1-10(9-12(11)20-13)21(17,18)16-5-7-19-8-6-16/h1-2,9H,3,5-8H2.
What are the key properties of 2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile?
2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile has a molecular weight of 323.40 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)acetonitrile is sourced from PubChem (CID 2339162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).