actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide

C17H21AcN6O2S- — CID 22888603

IUPACactinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide
SMILESNC(N)=NCCCC(NC(=O)C1CC[N-]1)C(=O)c1nc2ccccc2s1.[Ac]
InChIInChI=1S/C17H21N6O2S.Ac/c18-17(19)21-8-3-5-11(22-15(25)12-7-9-20-12)14(24)16-23-10-4-1-2-6-13(10)26-16;/h1-2,4,6,11-12H,3,5,7-9H2,(H,22,25)(H4,18,19,21);/q-1;
InChIKeyCHSUFTOQTUNWMN-UHFFFAOYSA-N
MW600.46 g/mol
LogP1.16
Rot. Bonds8

About actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide

actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide (PubChem CID 22888603) has the molecular formula C17H21AcN6O2S- and a molecular weight of 600.46 g/mol. Its IUPAC name is actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide.

Molecular Properties

Compound Nameactinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide
PubChem CID22888603
Molecular FormulaC17H21AcN6O2S-
Molecular Weight600.46 g/mol
Exact Mass600.17
IUPAC Nameactinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide
SMILESNC(N)=NCCCC(NC(=O)C1CC[N-]1)C(=O)c1nc2ccccc2s1.[Ac]
InChIInChI=1S/C17H21N6O2S.Ac/c18-17(19)21-8-3-5-11(22-15(25)12-7-9-20-12)14(24)16-23-10-4-1-2-6-13(10)26-16;/h1-2,4,6,11-12H,3,5,7-9H2,(H,22,25)(H4,18,19,21);/q-1;
InChIKeyCHSUFTOQTUNWMN-UHFFFAOYSA-N
XLogP1.16
TPSA137.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.46
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]piperidine-3-carboxamide
CID 22888620
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
2-acetamido-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 57260545
N'-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanediamide
CID 22888637
actinium;[2-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylazanide
CID 22888589
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
CID 155450238
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 22888635
N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 20707867
(2S)-2-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]butanamide
CID 129140386
2-acetamido-N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]acetamide
CID 166895104
2-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
CID 46937165

Frequently Asked Questions

What is the IUPAC name of actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide?
The IUPAC name of actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide (CID 22888603) is actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide.
What is the SMILES notation for actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide?
The canonical SMILES for actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide is NC(N)=NCCCC(NC(=O)C1CC[N-]1)C(=O)c1nc2ccccc2s1.[Ac].
What is the InChIKey of actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide?
The InChIKey is CHSUFTOQTUNWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N6O2S.Ac/c18-17(19)21-8-3-5-11(22-15(25)12-7-9-20-12)14(24)16-23-10-4-1-2-6-13(10)26-16;/h1-2,4,6,11-12H,3,5,7-9H2,(H,22,25)(H4,18,19,21);/q-1;.
What are the key properties of actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide?
actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide has a molecular weight of 600.46 g/mol, XLogP of 1.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-azanidacyclobutane-2-carboxamide is sourced from PubChem (CID 22888603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).