2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole

C39H23N5OS — CID 155366213

IUPAC2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)nc3ccccc32)cc1
InChIInChI=1S/C39H23N5OS/c1-2-10-26(11-3-1)43-34-15-7-4-12-29(34)42-39(43)44-32-20-18-24(37-40-30-13-5-8-16-35(30)45-37)22-27(32)28-23-25(19-21-33(28)44)38-41-31-14-6-9-17-36(31)46-38/h1-23H
InChIKeyWEZJPPRJBYRDSM-UHFFFAOYSA-N
MW609.71 g/mol
LogP10.21
Rot. Bonds4

About 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole

2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155366213) has the molecular formula C39H23N5OS and a molecular weight of 609.71 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole
PubChem CID155366213
Molecular FormulaC39H23N5OS
Molecular Weight609.71 g/mol
Exact Mass609.16
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole
SMILESc1ccc(-n2c(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)nc3ccccc32)cc1
InChIInChI=1S/C39H23N5OS/c1-2-10-26(11-3-1)43-34-15-7-4-12-29(34)42-39(43)44-32-20-18-24(37-40-30-13-5-8-16-35(30)45-37)22-27(32)28-23-25(19-21-33(28)44)38-41-31-14-6-9-17-36(31)46-38/h1-23H
InChIKeyWEZJPPRJBYRDSM-UHFFFAOYSA-N
XLogP10.21
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole (CID 155366213) is 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole is c1ccc(-n2c(-n3c4ccc(-c5nc6ccccc6o5)cc4c4cc(-c5nc6ccccc6s5)ccc43)nc3ccccc32)cc1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole?
The InChIKey is WEZJPPRJBYRDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5OS/c1-2-10-26(11-3-1)43-34-15-7-4-12-29(34)42-39(43)44-32-20-18-24(37-40-30-13-5-8-16-35(30)45-37)22-27(32)28-23-25(19-21-33(28)44)38-41-31-14-6-9-17-36(31)46-38/h1-23H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole?
2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 609.71 g/mol, XLogP of 10.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)-9-(1-phenylbenzimidazol-2-yl)carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155366213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).