cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H20N4O5S — CID 150234945

About cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 150234945) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 150234945
• Molecular Formula: C19H20N4O5S
• Molecular Weight: 416.46 g/mol
• Exact Mass: 416.12
• IUPAC Name: cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COc1cc2sc(C#N)nc2cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC#N
• InChI: InChI=1S/C19H20N4O5S/c1-19(2,3)28-18(25)23-13(17(24)27-6-5-20)8-11-7-12-15(9-14(11)26-4)29-16(10-21)22-12/h7,9,13H,6,8H2,1-4H3,(H,23,25)/t13-/m0/s1
• InChIKey: FWHLSTGVYUFALM-ZDUSSCGKSA-N
• XLogP: 2.68
• TPSA: 134.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.46
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 150234945) is cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1cc2sc(C#N)nc2cc1C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC#N.

What is the InChIKey of cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is FWHLSTGVYUFALM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-19(2,3)28-18(25)23-13(17(24)27-6-5-20)8-11-7-12-15(9-14(11)26-4)29-16(10-21)22-12/h7,9,13H,6,8H2,1-4H3,(H,23,25)/t13-/m0/s1.

What are the key properties of cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 416.46 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyanomethyl (2S)-3-(2-cyano-6-methoxy-1,3-benzothiazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 150234945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).