5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole

C22H17Cl2NOS — CID 53321509

IUPAC5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole
SMILESClc1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1Cl
InChIInChI=1S/C22H17Cl2NOS/c23-17-8-6-14(10-18(17)24)16-11-15-7-9-21(27-15)22(16)20-12-19(25-26-20)13-4-2-1-3-5-13/h1-6,8,10,12,15,21H,7,9,11H2
InChIKeyBLHHCJYOCBBQLB-UHFFFAOYSA-N
MW414.36 g/mol
LogP7.23
Rot. Bonds3

About 5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole

5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole (PubChem CID 53321509) has the molecular formula C22H17Cl2NOS and a molecular weight of 414.36 g/mol. Its IUPAC name is 5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole
PubChem CID53321509
Molecular FormulaC22H17Cl2NOS
Molecular Weight414.36 g/mol
Exact Mass413.04
IUPAC Name5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole
SMILESClc1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1Cl
InChIInChI=1S/C22H17Cl2NOS/c23-17-8-6-14(10-18(17)24)16-11-15-7-9-21(27-15)22(16)20-12-19(25-26-20)13-4-2-1-3-5-13/h1-6,8,10,12,15,21H,7,9,11H2
InChIKeyBLHHCJYOCBBQLB-UHFFFAOYSA-N
XLogP7.23
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole?
The IUPAC name of 5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole (CID 53321509) is 5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole is Clc1ccc(C2=C(c3cc(-c4ccccc4)no3)C3CCC(C2)S3)cc1Cl.
What is the InChIKey of 5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole?
The InChIKey is BLHHCJYOCBBQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NOS/c23-17-8-6-14(10-18(17)24)16-11-15-7-9-21(27-15)22(16)20-12-19(25-26-20)13-4-2-1-3-5-13/h1-6,8,10,12,15,21H,7,9,11H2.
What are the key properties of 5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole?
5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole has a molecular weight of 414.36 g/mol, XLogP of 7.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]oct-2-en-2-yl]-3-phenyl-1,2-oxazole is sourced from PubChem (CID 53321509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).