3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate

C40H47FN8O5S3 — CID 155593659

About 3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate

3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate (PubChem CID 155593659) has the molecular formula C40H47FN8O5S3 and a molecular weight of 835.07 g/mol. Its IUPAC name is 3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate.

Molecular Properties

• Compound Name: 3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate
• PubChem CID: 155593659
• Molecular Formula: C40H47FN8O5S3
• Molecular Weight: 835.07 g/mol
• Exact Mass: 834.28
• IUPAC Name: 3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate
• SMILES: [H]/N=C1C(=C(C)\C(N)=N\c2nc3ccccc3s2)/CCCN/1c1nc(C(=O)O)c(CCCOc2ccc(C#CCNCC/[N+](CCCS(=O)[O-])=C(\C)CC)cc2F)s1
• InChI: InChI=1S/C40H47FN8O5S3/c1-4-26(2)48(20-10-24-57(52)53)22-19-44-18-7-11-28-16-17-32(30(41)25-28)54-23-9-15-34-35(38(50)51)46-40(56-34)49-21-8-12-29(37(49)43)27(3)36(42)47-39-45-31-13-5-6-14-33(31)55-39/h5-6,13-14,16-17,25,43-44H,4,8-10,12,15,18-24H2,1-3H3,(H3-,42,45,47,50,51,52,53)/b29-27-,43-37-,48-26+
• InChIKey: TZXPLGINWVCPGZ-PECUWGLZSA-N
• XLogP: 6.28
• TPSA: 192.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.07
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate?

The IUPAC name of 3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate (CID 155593659) is 3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate.

What is the SMILES notation for 3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate?

The canonical SMILES for 3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate is [H]/N=C1C(=C(C)\C(N)=N\c2nc3ccccc3s2)/CCCN/1c1nc(C(=O)O)c(CCCOc2ccc(C#CCNCC/[N+](CCCS(=O)[O-])=C(\C)CC)cc2F)s1.

What is the InChIKey of 3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate?

The InChIKey is TZXPLGINWVCPGZ-PECUWGLZSA-N. The full InChI is InChI=1S/C40H47FN8O5S3/c1-4-26(2)48(20-10-24-57(52)53)22-19-44-18-7-11-28-16-17-32(30(41)25-28)54-23-9-15-34-35(38(50)51)46-40(56-34)49-21-8-12-29(37(49)43)27(3)36(42)47-39-45-31-13-5-6-14-33(31)55-39/h5-6,13-14,16-17,25,43-44H,4,8-10,12,15,18-24H2,1-3H3,(H3-,42,45,47,50,51,52,53)/b29-27-,43-37-,48-26+.

What are the key properties of 3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate?

3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate has a molecular weight of 835.07 g/mol, XLogP of 6.28, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[4-[3-[2-[(3Z)-3-[(1Z)-1-amino-1-(1,3-benzothiazol-2-ylimino)propan-2-ylidene]-2-iminopiperidin-1-yl]-4-carboxy-1,3-thiazol-5-yl]propoxy]-3-fluorophenyl]prop-2-ynylamino]ethyl-butan-2-ylideneazaniumyl]propane-1-sulfinate is sourced from PubChem (CID 155593659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).