[(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate

C44H38N8O6RuS3 — CID 145155837

IUPAC[(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate
SMILESCC.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2ccc(CCCC)s2)cn1)c1nc2ccccc2s1.[Ru+2]
InChIInChI=1S/C23H21N4S2.C18H11N3O6.C2H6.CHNS.Ru/c1-2-3-6-16-10-12-21(28-16)15-9-11-19(26-14-15)17(24)13-18(25)23-27-20-7-4-5-8-22(20)29-23;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;1-2;2-1-3;/h4-5,7-14,24-25H,2-3,6H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);1-2H3;3H;/q-1;;;;+2/p-1/b17-13-,25-18-;;;;
InChIKeyAJTRGUFMXRNCJM-UQUHCEGNSA-M
MW972.11 g/mol
LogP10.56
Rot. Bonds12

About [(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate

[(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate (PubChem CID 145155837) has the molecular formula C44H38N8O6RuS3 and a molecular weight of 972.11 g/mol. Its IUPAC name is [(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate.

Molecular Properties

Compound Name[(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate
PubChem CID145155837
Molecular FormulaC44H38N8O6RuS3
Molecular Weight972.11 g/mol
Exact Mass972.11
IUPAC Name[(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate
SMILESCC.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2ccc(CCCC)s2)cn1)c1nc2ccccc2s1.[Ru+2]
InChIInChI=1S/C23H21N4S2.C18H11N3O6.C2H6.CHNS.Ru/c1-2-3-6-16-10-12-21(28-16)15-9-11-19(26-14-15)17(24)13-18(25)23-27-20-7-4-5-8-22(20)29-23;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;1-2;2-1-3;/h4-5,7-14,24-25H,2-3,6H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);1-2H3;3H;/q-1;;;;+2/p-1/b17-13-,25-18-;;;;
InChIKeyAJTRGUFMXRNCJM-UQUHCEGNSA-M
XLogP10.56
TPSA247.79 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.11
LogP ≤ 510.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze [(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate with MolForge

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

Launch Full Analysis

Related Compounds

2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-butylthiophen-2-yl)-2-[4-ethyl-3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145155799
2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;5-(5-hexylthiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
CID 145155775
2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 140822285
[(E)-2-[2-[4-[(E)-2-formyloxyethenyl]-6-[4-[(E)-2-formyloxyethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]ethenyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(5-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687602
(Z)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-imino-3-(2,3,4,5,6-pentafluorophenyl)prop-1-en-1-amine
CID 145155864
4-fluoro-1-[5-(5-hexylthiophen-2-yl)-2-pyridinyl]-1-imino-4-methylpent-2-en-3-amine
CID 145155858
[2-[4-formyloxy-6-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[5-tri(propan-2-yl)silylthiophen-2-yl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 153435341
[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-[4-(4-pentyl-N-(4-pentylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 140701143
2-(4-carboxy-2-pyridinyl)-6-[4-[5-(5-pentylsulfanylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 129070298
2-(4-carboxy-2-pyridinyl)-6-[4-(5-naphthalen-2-ylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 145055132
4-methoxy-2,6-bis(4-methoxy-2-pyridinyl)pyridine;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
CID 140687305
[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[5-(4-phenyl-N-(4-phenylphenyl)anilino)-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 140701095

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate?
The IUPAC name of [(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate (CID 145155837) is [(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate.
What is the SMILES notation for [(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate?
The canonical SMILES for [(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate is CC.N#C[S-].O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)n2)c1.[H]/N=C(/C=C(\[NH-])c1ccc(-c2ccc(CCCC)s2)cn1)c1nc2ccccc2s1.[Ru+2].
What is the InChIKey of [(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate?
The InChIKey is AJTRGUFMXRNCJM-UQUHCEGNSA-M. The full InChI is InChI=1S/C23H21N4S2.C18H11N3O6.C2H6.CHNS.Ru/c1-2-3-6-16-10-12-21(28-16)15-9-11-19(26-14-15)17(24)13-18(25)23-27-20-7-4-5-8-22(20)29-23;22-16(23)9-1-3-19-12(5-9)14-7-11(18(26)27)8-15(21-14)13-6-10(17(24)25)2-4-20-13;1-2;2-1-3;/h4-5,7-14,24-25H,2-3,6H2,1H3;1-8H,(H,22,23)(H,24,25)(H,26,27);1-2H3;3H;/q-1;;;;+2/p-1/b17-13-,25-18-;;;;.
What are the key properties of [(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate?
[(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate has a molecular weight of 972.11 g/mol, XLogP of 10.56, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(1,3-benzothiazol-2-yl)-1-[5-(5-butylthiophen-2-yl)-2-pyridinyl]-3-iminoprop-1-enyl]azanide;2,6-bis(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;ethane;ruthenium(2+);thiocyanate is sourced from PubChem (CID 145155837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).