2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole

C34H22N2S2 — CID 56642000

IUPAC2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc4ccccc4c(-c4ccccc4)c3Sc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C34H22N2S2/c1-3-11-23(12-4-1)24-19-21-26(22-20-24)32-33(38-34-36-29-17-9-10-18-30(29)37-34)31(25-13-5-2-6-14-25)27-15-7-8-16-28(27)35-32/h1-22H
InChIKeyCHJQSLJNAZYJMZ-UHFFFAOYSA-N
MW522.70 g/mol
LogP10.00
Rot. Bonds5

About 2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole

2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole (PubChem CID 56642000) has the molecular formula C34H22N2S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole
PubChem CID56642000
Molecular FormulaC34H22N2S2
Molecular Weight522.70 g/mol
Exact Mass522.12
IUPAC Name2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc4ccccc4c(-c4ccccc4)c3Sc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C34H22N2S2/c1-3-11-23(12-4-1)24-19-21-26(22-20-24)32-33(38-34-36-29-17-9-10-18-30(29)37-34)31(25-13-5-2-6-14-25)27-15-7-8-16-28(27)35-32/h1-22H
InChIKeyCHJQSLJNAZYJMZ-UHFFFAOYSA-N
XLogP10.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole (CID 56642000) is 2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole is c1ccc(-c2ccc(-c3nc4ccccc4c(-c4ccccc4)c3Sc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of 2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole?
The InChIKey is CHJQSLJNAZYJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N2S2/c1-3-11-23(12-4-1)24-19-21-26(22-20-24)32-33(38-34-36-29-17-9-10-18-30(29)37-34)31(25-13-5-2-6-14-25)27-15-7-8-16-28(27)35-32/h1-22H.
What are the key properties of 2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole?
2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole has a molecular weight of 522.70 g/mol, XLogP of 10.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 56642000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).