2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole

C44H26N2OS3 — CID 58028274

IUPAC2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc3nc(-c4cc5sc(-c6nc7cc(-c8ccccc8)c(-c8ccccc8)cc7s6)cc5s4)oc3cc2-c2ccccc2)cc1
InChIInChI=1S/C44H26N2OS3/c1-5-13-27(14-6-1)31-21-35-37(23-33(31)29-17-9-3-10-18-29)47-43(45-35)41-25-39-40(48-41)26-42(49-39)44-46-36-22-32(28-15-7-2-8-16-28)34(24-38(36)50-44)30-19-11-4-12-20-30/h1-26H
InChIKeyVHMXYUQIQTWTQO-UHFFFAOYSA-N
MW694.91 g/mol
LogP13.72
Rot. Bonds6

About 2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole

2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole (PubChem CID 58028274) has the molecular formula C44H26N2OS3 and a molecular weight of 694.91 g/mol. Its IUPAC name is 2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole
PubChem CID58028274
Molecular FormulaC44H26N2OS3
Molecular Weight694.91 g/mol
Exact Mass694.12
IUPAC Name2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole
SMILESc1ccc(-c2cc3nc(-c4cc5sc(-c6nc7cc(-c8ccccc8)c(-c8ccccc8)cc7s6)cc5s4)oc3cc2-c2ccccc2)cc1
InChIInChI=1S/C44H26N2OS3/c1-5-13-27(14-6-1)31-21-35-37(23-33(31)29-17-9-3-10-18-29)47-43(45-35)41-25-39-40(48-41)26-42(49-39)44-46-36-22-32(28-15-7-2-8-16-28)34(24-38(36)50-44)30-19-11-4-12-20-30/h1-26H
InChIKeyVHMXYUQIQTWTQO-UHFFFAOYSA-N
XLogP13.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.91
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole?
The IUPAC name of 2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole (CID 58028274) is 2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole?
The canonical SMILES for 2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole is c1ccc(-c2cc3nc(-c4cc5sc(-c6nc7cc(-c8ccccc8)c(-c8ccccc8)cc7s6)cc5s4)oc3cc2-c2ccccc2)cc1.
What is the InChIKey of 2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole?
The InChIKey is VHMXYUQIQTWTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2OS3/c1-5-13-27(14-6-1)31-21-35-37(23-33(31)29-17-9-3-10-18-29)47-43(45-35)41-25-39-40(48-41)26-42(49-39)44-46-36-22-32(28-15-7-2-8-16-28)34(24-38(36)50-44)30-19-11-4-12-20-30/h1-26H.
What are the key properties of 2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole?
2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole has a molecular weight of 694.91 g/mol, XLogP of 13.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole is sourced from PubChem (CID 58028274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).