5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole

C23H16N2O3S3 — CID 2147170

IUPAC5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H16N2O3S3/c1-15-11-13-17(14-12-15)31(26,27)21-22(28-20(25-21)16-7-3-2-4-8-16)30-23-24-18-9-5-6-10-19(18)29-23/h2-14H,1H3
InChIKeyLEAOKUJIONTGFU-UHFFFAOYSA-N
MW464.59 g/mol
LogP6.24
Rot. Bonds5

About 5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole

5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole (PubChem CID 2147170) has the molecular formula C23H16N2O3S3 and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
PubChem CID2147170
Molecular FormulaC23H16N2O3S3
Molecular Weight464.59 g/mol
Exact Mass464.03
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2Sc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H16N2O3S3/c1-15-11-13-17(14-12-15)31(26,27)21-22(28-20(25-21)16-7-3-2-4-8-16)30-23-24-18-9-5-6-10-19(18)29-23/h2-14H,1H3
InChIKeyLEAOKUJIONTGFU-UHFFFAOYSA-N
XLogP6.24
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole (CID 2147170) is 5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole is Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2Sc2nc3ccccc3s2)cc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
The InChIKey is LEAOKUJIONTGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3S3/c1-15-11-13-17(14-12-15)31(26,27)21-22(28-20(25-21)16-7-3-2-4-8-16)30-23-24-18-9-5-6-10-19(18)29-23/h2-14H,1H3.
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole?
5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole has a molecular weight of 464.59 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanyl)-4-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 2147170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).