2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole

C40H26N6O2S6 — CID 154934791

IUPAC2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole
SMILESCOc1cc(-c2nccs2)sc1C1=N/C(=C\c2c3cc(-c4nccs4)ccc3c(-c3sc(-c4nccs4)cc3OC)n2C)c2cc(-c3nccs3)ccc21
InChIInChI=1S/C40H26N6O2S6/c1-46-28(26-17-22(38-42-9-13-50-38)5-7-24(26)34(46)36-30(48-3)20-32(54-36)40-44-11-15-52-40)18-27-25-16-21(37-41-8-12-49-37)4-6-23(25)33(45-27)35-29(47-2)19-31(53-35)39-43-10-14-51-39/h4-20H,1-3H3/b27-18-
InChIKeyBAGUBDHIEJDORS-IMRQLAEWSA-N
MW815.09 g/mol
LogP11.83
Rot. Bonds9

About 2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole

2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole (PubChem CID 154934791) has the molecular formula C40H26N6O2S6 and a molecular weight of 815.09 g/mol. Its IUPAC name is 2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole
PubChem CID154934791
Molecular FormulaC40H26N6O2S6
Molecular Weight815.09 g/mol
Exact Mass814.04
IUPAC Name2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole
SMILESCOc1cc(-c2nccs2)sc1C1=N/C(=C\c2c3cc(-c4nccs4)ccc3c(-c3sc(-c4nccs4)cc3OC)n2C)c2cc(-c3nccs3)ccc21
InChIInChI=1S/C40H26N6O2S6/c1-46-28(26-17-22(38-42-9-13-50-38)5-7-24(26)34(46)36-30(48-3)20-32(54-36)40-44-11-15-52-40)18-27-25-16-21(37-41-8-12-49-37)4-6-23(25)33(45-27)35-29(47-2)19-31(53-35)39-43-10-14-51-39/h4-20H,1-3H3/b27-18-
InChIKeyBAGUBDHIEJDORS-IMRQLAEWSA-N
XLogP11.83
TPSA87.31 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.09
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole?
The IUPAC name of 2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole (CID 154934791) is 2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole is COc1cc(-c2nccs2)sc1C1=N/C(=C\c2c3cc(-c4nccs4)ccc3c(-c3sc(-c4nccs4)cc3OC)n2C)c2cc(-c3nccs3)ccc21.
What is the InChIKey of 2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole?
The InChIKey is BAGUBDHIEJDORS-IMRQLAEWSA-N. The full InChI is InChI=1S/C40H26N6O2S6/c1-46-28(26-17-22(38-42-9-13-50-38)5-7-24(26)34(46)36-30(48-3)20-32(54-36)40-44-11-15-52-40)18-27-25-16-21(37-41-8-12-49-37)4-6-23(25)33(45-27)35-29(47-2)19-31(53-35)39-43-10-14-51-39/h4-20H,1-3H3/b27-18-.
What are the key properties of 2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole?
2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole has a molecular weight of 815.09 g/mol, XLogP of 11.83, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-5-[(3Z)-3-[[3-[3-methoxy-5-(1,3-thiazol-2-yl)thiophen-2-yl]-2-methyl-6-(1,3-thiazol-2-yl)isoindol-1-yl]methylidene]-5-(1,3-thiazol-2-yl)isoindol-1-yl]thiophen-2-yl]-1,3-thiazole is sourced from PubChem (CID 154934791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).