2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide

C89H74FIr5N16O4S3-5 — CID 158106558

About 2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide

2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide (PubChem CID 158106558) has the molecular formula C89H74FIr5N16O4S3-5 and a molecular weight of 2507.96 g/mol. Its IUPAC name is 2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide.

Molecular Properties

• Compound Name: 2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide
• PubChem CID: 158106558
• Molecular Formula: C89H74FIr5N16O4S3-5
• Molecular Weight: 2507.96 g/mol
• Exact Mass: 2510.34
• IUPAC Name: 2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide
• SMILES: Cc1cc(C)c(-n2cc(C#N)nc2-c2[c-]cnc3oc(C)nc23)c(C)c1.Cc1cn(-c2c(C(C)C)cccc2C(C)C)c(-c2[c-]ccc3oc(F)nc23)n1.Cc1cnc(-c2[c-]cc(C)c3sc(C)nc23)s1.Cc1nc2c(-c3nc4ccccc4n3-c3c(C)cccc3C)[c-]ccc2s1.Cc1nc2c(-c3ncco3)[c-]ncc2o1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C23H23FN3O.C23H18N3S.C20H16N5O.C13H11N2S2.C10H6N3O2.5Ir/c1-13(2)16-8-6-9-17(14(3)4)21(16)27-12-15(5)25-22(27)18-10-7-11-19-20(18)26-23(24)28-19;1-14-8-6-9-15(2)22(14)26-19-12-5-4-11-18(19)25-23(26)17-10-7-13-20-21(17)24-16(3)27-20;1-11-7-12(2)18(13(3)8-11)25-10-15(9-21)24-19(25)16-5-6-22-20-17(16)23-14(4)26-20;1-7-4-5-10(13-14-6-8(2)16-13)11-12(7)17-9(3)15-11;1-6-13-9-7(10-12-2-3-14-10)4-11-5-8(9)15-6;;;;;/h6-9,11-14H,1-5H3;4-9,11-13H,1-3H3;6-8,10H,1-4H3;4,6H,1-3H3;2-3,5H,1H3;;;;;/q5*-1
• InChIKey: GTOFVDYZQZIKEP-UHFFFAOYSA-N
• XLogP: 22.30
• TPSA: 245.82 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2507.96
LogP ≤ 5	22.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide?

The IUPAC name of 2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide (CID 158106558) is 2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide.

What is the SMILES notation for 2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide?

The canonical SMILES for 2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide is Cc1cc(C)c(-n2cc(C#N)nc2-c2[c-]cnc3oc(C)nc23)c(C)c1.Cc1cn(-c2c(C(C)C)cccc2C(C)C)c(-c2[c-]ccc3oc(F)nc23)n1.Cc1cnc(-c2[c-]cc(C)c3sc(C)nc23)s1.Cc1nc2c(-c3nc4ccccc4n3-c3c(C)cccc3C)[c-]ccc2s1.Cc1nc2c(-c3ncco3)[c-]ncc2o1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide?

The InChIKey is GTOFVDYZQZIKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN3O.C23H18N3S.C20H16N5O.C13H11N2S2.C10H6N3O2.5Ir/c1-13(2)16-8-6-9-17(14(3)4)21(16)27-12-15(5)25-22(27)18-10-7-11-19-20(18)26-23(24)28-19;1-14-8-6-9-15(2)22(14)26-19-12-5-4-11-18(19)25-23(26)17-10-7-13-20-21(17)24-16(3)27-20;1-11-7-12(2)18(13(3)8-11)25-10-15(9-21)24-19(25)16-5-6-22-20-17(16)23-14(4)26-20;1-7-4-5-10(13-14-6-8(2)16-13)11-12(7)17-9(3)15-11;1-6-13-9-7(10-12-2-3-14-10)4-11-5-8(9)15-6;;;;;/h6-9,11-14H,1-5H3;4-9,11-13H,1-3H3;6-8,10H,1-4H3;4,6H,1-3H3;2-3,5H,1H3;;;;;/q5*-1;;;;;.

What are the key properties of 2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide?

2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide has a molecular weight of 2507.96 g/mol, XLogP of 22.30, 10 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-4-(5-methyl-1,3-thiazol-2-yl)-5H-1,3-benzothiazol-5-ide;4-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-methyl-5H-1,3-benzothiazol-5-ide;4-[1-[2,6-di(propan-2-yl)phenyl]-4-methylimidazol-2-yl]-2-fluoro-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]oxazolo[5,4-b]pyridin-6-id-7-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;2-methyl-7-(1,3-oxazol-2-yl)-6H-[1,3]oxazolo[5,4-c]pyridin-6-ide is sourced from PubChem (CID 158106558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).