6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole

C39H22N2OS3 — CID 141332082

IUPAC6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole
SMILESc1ccc2[nH]c(-c3nc4c(-c5cc6ccccc6s5)c(-c5cc6ccccc6s5)c(-c5cc6ccccc6o5)cc4s3)cc2c1
InChIInChI=1S/C39H22N2OS3/c1-5-13-27-22(9-1)17-28(40-27)39-41-38-35(45-39)21-26(30-18-23-10-2-6-14-29(23)42-30)36(33-19-24-11-3-7-15-31(24)43-33)37(38)34-20-25-12-4-8-16-32(25)44-34/h1-21,40H
InChIKeyOUJOGUFMBNOZQY-UHFFFAOYSA-N
MW630.82 g/mol
LogP12.62
Rot. Bonds4

About 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole

6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole (PubChem CID 141332082) has the molecular formula C39H22N2OS3 and a molecular weight of 630.82 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole
PubChem CID141332082
Molecular FormulaC39H22N2OS3
Molecular Weight630.82 g/mol
Exact Mass630.09
IUPAC Name6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole
SMILESc1ccc2[nH]c(-c3nc4c(-c5cc6ccccc6s5)c(-c5cc6ccccc6s5)c(-c5cc6ccccc6o5)cc4s3)cc2c1
InChIInChI=1S/C39H22N2OS3/c1-5-13-27-22(9-1)17-28(40-27)39-41-38-35(45-39)21-26(30-18-23-10-2-6-14-29(23)42-30)36(33-19-24-11-3-7-15-31(24)43-33)37(38)34-20-25-12-4-8-16-32(25)44-34/h1-21,40H
InChIKeyOUJOGUFMBNOZQY-UHFFFAOYSA-N
XLogP12.62
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 512.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole with MolForge

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Related Compounds

11-[4-[2-[2,4,6-Tris(trifluoromethyl)phenyl]-1,3-benzothiazol-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
CID 135252636
2-[4-Dibenzofuran-4-yl-6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]aniline
CID 138712315
5-[9-(8-Carbazol-9-yldibenzofuran-2-yl)-6-(trifluoromethyl)carbazol-3-yl]-1,3-benzothiazole
CID 145179083
5-[5-[5-[4-(3-fluoro-5-propan-2-yl-1H-indol-2-yl)-4-methylpentan-2-yl]-1-benzofuran-2-yl]hexan-2-yl]-2-propan-2-yl-1,3-benzothiazole
CID 166938226
2,7-Bis[5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
CID 169314020
2,7-Bis[5-(5-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
CID 169314036
2,7-Bis[4-fluoro-5-(6-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
CID 169314115
2,7-Bis[5-(1-benzofuran-2-yl)-4-fluorothiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
CID 169314211
2,7-Bis[4-fluoro-5-(5-fluoro-1-benzofuran-2-yl)thiophen-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
CID 169314283
2,7-Bis[4-(6-fluoro-1-benzofuran-2-yl)phenyl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazole
CID 169314311
9-[8-(8-Carbazol-9-yldibenzofuran-2-yl)dibenzothiophen-2-yl]carbazole
CID 57653807
9-[8-[8-(8-Carbazol-9-yldibenzothiophen-2-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 57653808

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole?
The IUPAC name of 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole (CID 141332082) is 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole?
The canonical SMILES for 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole is c1ccc2[nH]c(-c3nc4c(-c5cc6ccccc6s5)c(-c5cc6ccccc6s5)c(-c5cc6ccccc6o5)cc4s3)cc2c1.
What is the InChIKey of 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole?
The InChIKey is OUJOGUFMBNOZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2OS3/c1-5-13-27-22(9-1)17-28(40-27)39-41-38-35(45-39)21-26(30-18-23-10-2-6-14-29(23)42-30)36(33-19-24-11-3-7-15-31(24)43-33)37(38)34-20-25-12-4-8-16-32(25)44-34/h1-21,40H.
What are the key properties of 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole?
6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole has a molecular weight of 630.82 g/mol, XLogP of 12.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 141332082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).