2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole

C45H26N2O2S3 — CID 141078922

IUPAC2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole
SMILESC1=CC(c2cc(-c3nc4ccccc4o3)c(-c3cc4ccccc4s3)c(-c3nc4ccccc4s3)c2-c2cc3ccccc3o2)Sc2ccccc21
InChIInChI=1S/C45H26N2O2S3/c1-6-16-33-27(12-1)23-35(48-33)41-29(38-22-21-26-11-2-8-18-36(26)50-38)25-30(44-46-31-14-4-7-17-34(31)49-44)42(40-24-28-13-3-9-19-37(28)51-40)43(41)45-47-32-15-5-10-20-39(32)52-45/h1-25,38H
InChIKeyXIEWHDHXEOINHT-UHFFFAOYSA-N
MW722.92 g/mol
LogP13.93
Rot. Bonds5

About 2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole

2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 141078922) has the molecular formula C45H26N2O2S3 and a molecular weight of 722.92 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole
PubChem CID141078922
Molecular FormulaC45H26N2O2S3
Molecular Weight722.92 g/mol
Exact Mass722.12
IUPAC Name2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole
SMILESC1=CC(c2cc(-c3nc4ccccc4o3)c(-c3cc4ccccc4s3)c(-c3nc4ccccc4s3)c2-c2cc3ccccc3o2)Sc2ccccc21
InChIInChI=1S/C45H26N2O2S3/c1-6-16-33-27(12-1)23-35(48-33)41-29(38-22-21-26-11-2-8-18-36(26)50-38)25-30(44-46-31-14-4-7-17-34(31)49-44)42(40-24-28-13-3-9-19-37(28)51-40)43(41)45-47-32-15-5-10-20-39(32)52-45/h1-25,38H
InChIKeyXIEWHDHXEOINHT-UHFFFAOYSA-N
XLogP13.93
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.92
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

N-(3-(benzo[d]oxazol-2-yl)phenyl)-5-(benzo[d]thiazol-2-yl)thiophene-2-carboxamide
CID 16815504
2-[4-(Dibenzothiophen-4-yl)phenyl]benzoxazole
CID 67607725
2-[4-(2,8-Diphenyldibenzothiophen-4-yl)phenyl]benzoxazole
CID 67608627
6-[1,1,1,3,3,3-Hexafluoro-2-[2-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenyl]-1,3-benzoxazol-6-yl]propan-2-yl]-2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(6-methyl-[1,3]thiazolo[5,4-f][1,3]benzothiazol-2-yl)phenyl]propan-2-yl]phenyl]-1,3-benzoxazole
CID 57957960
2-[1,5-Dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole
CID 58028267
4-[4-[3-(1,3-Benzothiazol-2-yl)-6-(1,3-benzoxazol-2-yl)carbazol-9-yl]phenyl]-2,3,5,6-tetrafluorobenzonitrile
CID 155366211
2-[6-(1,3-Benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645285
5-methyl-2-(2-methylphenyl)-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzoxazole;bis(6-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)
CID 157941746
2-[6-(5,6-Dimethyl-1,3-benzothiazol-2-yl)-1,5-dimethylanthracen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,6-dimethyl-1,3-benzoxazol-2-yl)-1,5-dimethylnaphthalen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[6-(5,7-dimethyl-1,3-benzoxazol-2-yl)-1,5-dimethylnaphthalen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole;2-[1,5-dimethyl-6-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;2-[4,8-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]naphthalen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;2-[6-(5,7-diphenyl-1,3-benzoxazol-2-yl)naphthalen-2-yl]-5,7-diphenyl-1,3-benzoxazole;6-phenyl-2-[6-(6-phenyl-1,3-benzothiazol-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 162096067
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-fluoronaphthalen-2-yl)naphthalen-2-amine
CID 164939167
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[10-(fluoromethyl)anthracen-1-yl]naphthalen-2-amine
CID 165150275
N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-1-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-[6,7-bis(trifluoromethyl)naphthalen-2-yl]naphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-naphthalen-1-ylnaphthalen-2-amine;N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-6-naphthalen-2-ylnaphthalen-2-amine
CID 167572337

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole (CID 141078922) is 2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole is C1=CC(c2cc(-c3nc4ccccc4o3)c(-c3cc4ccccc4s3)c(-c3nc4ccccc4s3)c2-c2cc3ccccc3o2)Sc2ccccc21.
What is the InChIKey of 2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is XIEWHDHXEOINHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2O2S3/c1-6-16-33-27(12-1)23-35(48-33)41-29(38-22-21-26-11-2-8-18-36(26)50-38)25-30(44-46-31-14-4-7-17-34(31)49-44)42(40-24-28-13-3-9-19-37(28)51-40)43(41)45-47-32-15-5-10-20-39(32)52-45/h1-25,38H.
What are the key properties of 2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole?
2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 722.92 g/mol, XLogP of 13.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-2-yl)-3-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-5-(2H-thiochromen-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141078922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).