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

C18H23AcN6O3S- — CID 160864758

IUPACactinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen
SMILESNC(N)=NCCCC(NC(=O)[C@@H]1CC(=O)C[N-]1)C(=O)c1nc2ccccc2s1.[Ac].[H][H]
InChIInChI=1S/C18H21N6O3S.Ac.H2/c19-18(20)21-7-3-5-12(23-16(27)13-8-10(25)9-22-13)15(26)17-24-11-4-1-2-6-14(11)28-17;;/h1-2,4,6,12-13H,3,5,7-9H2,(H,23,27)(H4,19,20,21);;1H/q-1;;/t12?,13-;;/m0../s1
InChIKeyIGSCMPLMPFRKQM-RIWFDJIXSA-N
MW630.49 g/mol
LogP0.98
Rot. Bonds8

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

actinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen (PubChem CID 160864758) has the molecular formula C18H23AcN6O3S- and a molecular weight of 630.49 g/mol. Its IUPAC name is actinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Nameactinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen
PubChem CID160864758
Molecular FormulaC18H23AcN6O3S-
Molecular Weight630.49 g/mol
Exact Mass630.18
IUPAC Nameactinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen
SMILESNC(N)=NCCCC(NC(=O)[C@@H]1CC(=O)C[N-]1)C(=O)c1nc2ccccc2s1.[Ac].[H][H]
InChIInChI=1S/C18H21N6O3S.Ac.H2/c19-18(20)21-7-3-5-12(23-16(27)13-8-10(25)9-22-13)15(26)17-24-11-4-1-2-6-14(11)28-17;;/h1-2,4,6,12-13H,3,5,7-9H2,(H,23,27)(H4,19,20,21);;1H/q-1;;/t12?,13-;;/m0../s1
InChIKeyIGSCMPLMPFRKQM-RIWFDJIXSA-N
XLogP0.98
TPSA154.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.49
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze actinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of actinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen?
The IUPAC name of actinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen (CID 160864758) is actinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen.
What is the SMILES notation for actinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen?
The canonical SMILES for actinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen is NC(N)=NCCCC(NC(=O)[C@@H]1CC(=O)C[N-]1)C(=O)c1nc2ccccc2s1.[Ac].[H][H].
What is the InChIKey of actinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen?
The InChIKey is IGSCMPLMPFRKQM-RIWFDJIXSA-N. The full InChI is InChI=1S/C18H21N6O3S.Ac.H2/c19-18(20)21-7-3-5-12(23-16(27)13-8-10(25)9-22-13)15(26)17-24-11-4-1-2-6-14(11)28-17;;/h1-2,4,6,12-13H,3,5,7-9H2,(H,23,27)(H4,19,20,21);;1H/q-1;;/t12?,13-;;/m0../s1.
What are the key properties of actinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen?
actinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen has a molecular weight of 630.49 g/mol, XLogP of 0.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-oxopyrrolidin-1-ide-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 160864758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).