6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C42H32F3N9O6RuS4 — CID 140687365

About 6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 140687365) has the molecular formula C42H32F3N9O6RuS4 and a molecular weight of 1045.11 g/mol. Its IUPAC name is 6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: 6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 140687365
• Molecular Formula: C42H32F3N9O6RuS4
• Molecular Weight: 1045.11 g/mol
• Exact Mass: 1045.04
• IUPAC Name: 6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: O=COc1cc(-c2cc3nc(C(=O)O)sc3cn2)nc(-c2cc3nc(C(=O)O)sc3cn2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C21H23F3N3S.C20H9N5O6S2.CNS.Ru/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;26-7-31-8-1-11(9-3-13-15(5-21-9)32-17(24-13)19(27)28)23-12(2-8)10-4-14-16(6-22-10)33-18(25-14)20(29)30;2-1-3;/h7-14,25-26H,2-6H2,1H3;1-7H,(H,27,28)(H,29,30);;/q-1;;-1;+2/b8-7+,18-14-,26-20-
• InChIKey: BQSIAIWEXHQSCH-MTNRIXSPSA-N
• XLogP: 11.42
• TPSA: 248.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.11
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The IUPAC name of 6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;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 140687365) is 6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

What is the SMILES notation for 6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The canonical SMILES for 6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is O=COc1cc(-c2cc3nc(C(=O)O)sc3cn2)nc(-c2cc3nc(C(=O)O)sc3cn2)c1.[H]/N=C(/C=C(\[NH-])c1cc(/C=C/c2ccc(CCCCCC)s2)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

What is the InChIKey of 6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The InChIKey is BQSIAIWEXHQSCH-MTNRIXSPSA-N. The full InChI is InChI=1S/C21H23F3N3S.C20H9N5O6S2.CNS.Ru/c1-2-3-4-5-6-16-9-10-17(28-16)8-7-15-11-12-27-19(13-15)18(25)14-20(26)21(22,23)24;26-7-31-8-1-11(9-3-13-15(5-21-9)32-17(24-13)19(27)28)23-12(2-8)10-4-14-16(6-22-10)33-18(25-14)20(29)30;2-1-3;/h7-14,25-26H,2-6H2,1H3;1-7H,(H,27,28)(H,29,30);;/q-1;;-1;+2/b8-7+,18-14-,26-20-;;;.

What are the key properties of 6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1045.11 g/mol, XLogP of 11.42, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-(2-carboxy-[1,3]thiazolo[5,4-c]pyridin-6-yl)-4-formyloxy-2-pyridinyl]-[1,3]thiazolo[5,4-c]pyridine-2-carboxylic acid;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-[(E)-2-(5-hexylthiophen-2-yl)ethenyl]-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).