actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide

C19H22AcN5O3S- — CID 58735051

About actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide

actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide (PubChem CID 58735051) has the molecular formula C19H22AcN5O3S- and a molecular weight of 627.48 g/mol. Its IUPAC name is actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide.

Molecular Properties

• Compound Name: actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide
• PubChem CID: 58735051
• Molecular Formula: C19H22AcN5O3S-
• Molecular Weight: 627.48 g/mol
• Exact Mass: 627.17
• IUPAC Name: actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide
• SMILES: C/C(N)=N\CCC[C@H](NC(=O)[C@@H]1CC(=O)C[N-]1)C(=O)c1nc2ccccc2s1.[Ac]
• InChI: InChI=1S/C19H22N5O3S.Ac/c1-11(20)21-8-4-6-14(23-18(27)15-9-12(25)10-22-15)17(26)19-24-13-5-2-3-7-16(13)28-19;/h2-3,5,7,14-15H,4,6,8-10H2,1H3,(H2,20,21)(H,23,27);/q-1;/t14-,15-;/m0./s1
• InChIKey: QCYSEZNGQDAGNC-YYLIZZNMSA-N
• XLogP: 1.84
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.48
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide?

The IUPAC name of actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide (CID 58735051) is actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide.

What is the SMILES notation for actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide?

The canonical SMILES for actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide is C/C(N)=N\CCC[C@H](NC(=O)[C@@H]1CC(=O)C[N-]1)C(=O)c1nc2ccccc2s1.[Ac].

What is the InChIKey of actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide?

The InChIKey is QCYSEZNGQDAGNC-YYLIZZNMSA-N. The full InChI is InChI=1S/C19H22N5O3S.Ac/c1-11(20)21-8-4-6-14(23-18(27)15-9-12(25)10-22-15)17(26)19-24-13-5-2-3-7-16(13)28-19;/h2-3,5,7,14-15H,4,6,8-10H2,1H3,(H2,20,21)(H,23,27);/q-1;/t14-,15-;/m0./s1.

What are the key properties of actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide?

actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide has a molecular weight of 627.48 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(2S)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide is sourced from PubChem (CID 58735051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).