2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole

C25H14N2OS — CID 90201713

IUPAC2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc2c(c1)sc1cc3oc(-n4c5ccccc5c5ccccc54)nc3cc12
InChIInChI=1S/C25H14N2OS/c1-4-10-20-15(7-1)16-8-2-5-11-21(16)27(20)25-26-19-13-18-17-9-3-6-12-23(17)29-24(18)14-22(19)28-25/h1-14H
InChIKeyKQVQXBOPCCEMAF-UHFFFAOYSA-N
MW390.47 g/mol
LogP7.29
Rot. Bonds1

About 2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole

2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole (PubChem CID 90201713) has the molecular formula C25H14N2OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole.

Molecular Properties

Compound Name2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
PubChem CID90201713
Molecular FormulaC25H14N2OS
Molecular Weight390.47 g/mol
Exact Mass390.08
IUPAC Name2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESc1ccc2c(c1)sc1cc3oc(-n4c5ccccc5c5ccccc54)nc3cc12
InChIInChI=1S/C25H14N2OS/c1-4-10-20-15(7-1)16-8-2-5-11-21(16)27(20)25-26-19-13-18-17-9-3-6-12-23(17)29-24(18)14-22(19)28-25/h1-14H
InChIKeyKQVQXBOPCCEMAF-UHFFFAOYSA-N
XLogP7.29
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The IUPAC name of 2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole (CID 90201713) is 2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole.
What is the SMILES notation for 2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The canonical SMILES for 2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole is c1ccc2c(c1)sc1cc3oc(-n4c5ccccc5c5ccccc54)nc3cc12.
What is the InChIKey of 2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The InChIKey is KQVQXBOPCCEMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2OS/c1-4-10-20-15(7-1)16-8-2-5-11-21(16)27(20)25-26-19-13-18-17-9-3-6-12-23(17)29-24(18)14-22(19)28-25/h1-14H.
What are the key properties of 2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole?
2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole has a molecular weight of 390.47 g/mol, XLogP of 7.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 90201713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).