2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole

C36H21N3OS — CID 155366201

IUPAC2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc2cc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)ccc2c1
InChIInChI=1S/C36H21N3OS/c1-2-8-23-19-26(16-13-22(23)7-1)39-31-17-14-24(35-37-29-9-3-5-11-33(29)40-35)20-27(31)28-21-25(15-18-32(28)39)36-38-30-10-4-6-12-34(30)41-36/h1-21H
InChIKeyJNTBKYGDEFOZRT-UHFFFAOYSA-N
MW543.65 g/mol
LogP10.02
Rot. Bonds3

About 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole

2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole (PubChem CID 155366201) has the molecular formula C36H21N3OS and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole
PubChem CID155366201
Molecular FormulaC36H21N3OS
Molecular Weight543.65 g/mol
Exact Mass543.14
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc2cc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)ccc2c1
InChIInChI=1S/C36H21N3OS/c1-2-8-23-19-26(16-13-22(23)7-1)39-31-17-14-24(35-37-29-9-3-5-11-33(29)40-35)20-27(31)28-21-25(15-18-32(28)39)36-38-30-10-4-6-12-34(30)41-36/h1-21H
InChIKeyJNTBKYGDEFOZRT-UHFFFAOYSA-N
XLogP10.02
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole (CID 155366201) is 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole is c1ccc2cc(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)ccc2c1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole?
The InChIKey is JNTBKYGDEFOZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3OS/c1-2-8-23-19-26(16-13-22(23)7-1)39-31-17-14-24(35-37-29-9-3-5-11-33(29)40-35)20-27(31)28-21-25(15-18-32(28)39)36-38-30-10-4-6-12-34(30)41-36/h1-21H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole?
2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole has a molecular weight of 543.65 g/mol, XLogP of 10.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)-9-naphthalen-2-ylcarbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155366201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).