2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole

C28H19N3O3S — CID 71109289

IUPAC2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2c(-n3c4ccccc4c4ccccc43)nc3oc4ccccc4n23)cc1
InChIInChI=1S/C28H19N3O3S/c1-35(32,33)19-16-14-18(15-17-19)26-27(29-28-31(26)24-12-6-7-13-25(24)34-28)30-22-10-4-2-8-20(22)21-9-3-5-11-23(21)30/h2-17H,1H3
InChIKeyVNDBTQNMQBLCLE-UHFFFAOYSA-N
MW477.55 g/mol
LogP6.25
Rot. Bonds3

About 2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole

2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole (PubChem CID 71109289) has the molecular formula C28H19N3O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole
PubChem CID71109289
Molecular FormulaC28H19N3O3S
Molecular Weight477.55 g/mol
Exact Mass477.11
IUPAC Name2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole
SMILESCS(=O)(=O)c1ccc(-c2c(-n3c4ccccc4c4ccccc43)nc3oc4ccccc4n23)cc1
InChIInChI=1S/C28H19N3O3S/c1-35(32,33)19-16-14-18(15-17-19)26-27(29-28-31(26)24-12-6-7-13-25(24)34-28)30-22-10-4-2-8-20(22)21-9-3-5-11-23(21)30/h2-17H,1H3
InChIKeyVNDBTQNMQBLCLE-UHFFFAOYSA-N
XLogP6.25
TPSA69.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole?
The IUPAC name of 2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole (CID 71109289) is 2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole is CS(=O)(=O)c1ccc(-c2c(-n3c4ccccc4c4ccccc43)nc3oc4ccccc4n23)cc1.
What is the InChIKey of 2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole?
The InChIKey is VNDBTQNMQBLCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O3S/c1-35(32,33)19-16-14-18(15-17-19)26-27(29-28-31(26)24-12-6-7-13-25(24)34-28)30-22-10-4-2-8-20(22)21-9-3-5-11-23(21)30/h2-17H,1H3.
What are the key properties of 2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole?
2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole has a molecular weight of 477.55 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-1-(4-methylsulfonylphenyl)imidazo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 71109289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).