[2,6-bis(2-formyloxy-[1,3]thiazolo[5,4-c]pyridin-4-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

C40H30F3N9O6RuS4 — CID 140687550

About [2,6-bis(2-formyloxy-[1,3]thiazolo[5,4-c]pyridin-4-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate

[2,6-bis(2-formyloxy-[1,3]thiazolo[5,4-c]pyridin-4-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (PubChem CID 140687550) has the molecular formula C40H30F3N9O6RuS4 and a molecular weight of 1019.07 g/mol. Its IUPAC name is [2,6-bis(2-formyloxy-[1,3]thiazolo[5,4-c]pyridin-4-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

Molecular Properties

• Compound Name: [2,6-bis(2-formyloxy-[1,3]thiazolo[5,4-c]pyridin-4-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• PubChem CID: 140687550
• Molecular Formula: C40H30F3N9O6RuS4
• Molecular Weight: 1019.07 g/mol
• Exact Mass: 1019.02
• IUPAC Name: [2,6-bis(2-formyloxy-[1,3]thiazolo[5,4-c]pyridin-4-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate
• SMILES: O=COc1cc(-c2nccc3nc(OC=O)sc23)nc(-c2nccc3nc(OC=O)sc23)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2]
• InChI: InChI=1S/C20H9N5O6S2.C19H21F3N3S.CNS.Ru/c26-7-29-10-5-13(15-17-11(1-3-21-15)24-19(32-17)30-8-27)23-14(6-10)16-18-12(2-4-22-16)25-20(33-18)31-9-28;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h1-9H;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-
• InChIKey: BOUYCHQFGBGBFW-NQAHWAGXSA-N
• XLogP: 10.59
• TPSA: 226.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.07
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 [2,6-bis(2-formyloxy-[1,3]thiazolo[5,4-c]pyridin-4-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate?

The IUPAC name of [2,6-bis(2-formyloxy-[1,3]thiazolo[5,4-c]pyridin-4-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate (CID 140687550) is [2,6-bis(2-formyloxy-[1,3]thiazolo[5,4-c]pyridin-4-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate.

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

The canonical SMILES for [2,6-bis(2-formyloxy-[1,3]thiazolo[5,4-c]pyridin-4-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is O=COc1cc(-c2nccc3nc(OC=O)sc23)nc(-c2nccc3nc(OC=O)sc23)c1.[H]/N=C(/C=C(\[NH-])c1cc(-c2sccc2CCCCCC)ccn1)C(F)(F)F.[N-]=C=S.[Ru+2].

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

The InChIKey is BOUYCHQFGBGBFW-NQAHWAGXSA-N. The full InChI is InChI=1S/C20H9N5O6S2.C19H21F3N3S.CNS.Ru/c26-7-29-10-5-13(15-17-11(1-3-21-15)24-19(32-17)30-8-27)23-14(6-10)16-18-12(2-4-22-16)25-20(33-18)31-9-28;1-2-3-4-5-6-13-8-10-26-18(13)14-7-9-25-16(11-14)15(23)12-17(24)19(20,21)22;2-1-3;/h1-9H;7-12,23-24H,2-6H2,1H3;;/q;2*-1;+2/b;15-12-,24-17-;;.

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

[2,6-bis(2-formyloxy-[1,3]thiazolo[5,4-c]pyridin-4-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate has a molecular weight of 1019.07 g/mol, XLogP of 10.59, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-bis(2-formyloxy-[1,3]thiazolo[5,4-c]pyridin-4-yl)-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-1-[4-(3-hexylthiophen-2-yl)-2-pyridinyl]-3-iminobut-1-enyl]azanide;isothiocyanate is sourced from PubChem (CID 140687550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).