actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide

C16H21AcN6O2S- — CID 22888589

About actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide

actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide (PubChem CID 22888589) has the molecular formula C16H21AcN6O2S- and a molecular weight of 588.45 g/mol. Its IUPAC name is actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide.

Molecular Properties

• Compound Name: actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide
• PubChem CID: 22888589
• Molecular Formula: C16H21AcN6O2S-
• Molecular Weight: 588.45 g/mol
• Exact Mass: 588.17
• IUPAC Name: actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide
• SMILES: C[N-]CC(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.[Ac]
• InChI: InChI=1S/C16H21N6O2S.Ac/c1-19-9-13(23)21-11(6-4-8-20-16(17)18)14(24)15-22-10-5-2-3-7-12(10)25-15;/h2-3,5,7,11H,4,6,8-9H2,1H3,(H,21,23)(H4,17,18,20);/q-1
• InChIKey: JUCOJZGSQPTTCU-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 137.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.45
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide?

The IUPAC name of actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide (CID 22888589) is actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide.

What is the SMILES notation for actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide?

The canonical SMILES for actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide is C[N-]CC(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.[Ac].

What is the InChIKey of actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide?

The InChIKey is JUCOJZGSQPTTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N6O2S.Ac/c1-19-9-13(23)21-11(6-4-8-20-16(17)18)14(24)15-22-10-5-2-3-7-12(10)25-15;/h2-3,5,7,11H,4,6,8-9H2,1H3,(H,21,23)(H4,17,18,20);/q-1;.

What are the key properties of actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide?

actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide has a molecular weight of 588.45 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide is sourced from PubChem (CID 22888589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).