5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole

C17H17Cl2NOS — CID 53322836

IUPAC5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)c(Cl)c2)S3)on1
InChIInChI=1S/C17H17Cl2NOS/c1-9-6-15(21-20-9)17-12(8-11-3-5-16(17)22-11)10-2-4-13(18)14(19)7-10/h2,4,6-7,11-12,16-17H,3,5,8H2,1H3/t11?,12-,16?,17-/m1/s1
InChIKeyJHGFPQGHZNDWJN-LOGSSTAJSA-N
MW354.30 g/mol
LogP5.83
Rot. Bonds2

About 5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole

5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole (PubChem CID 53322836) has the molecular formula C17H17Cl2NOS and a molecular weight of 354.30 g/mol. Its IUPAC name is 5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole
PubChem CID53322836
Molecular FormulaC17H17Cl2NOS
Molecular Weight354.30 g/mol
Exact Mass353.04
IUPAC Name5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)c(Cl)c2)S3)on1
InChIInChI=1S/C17H17Cl2NOS/c1-9-6-15(21-20-9)17-12(8-11-3-5-16(17)22-11)10-2-4-13(18)14(19)7-10/h2,4,6-7,11-12,16-17H,3,5,8H2,1H3/t11?,12-,16?,17-/m1/s1
InChIKeyJHGFPQGHZNDWJN-LOGSSTAJSA-N
XLogP5.83
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.30
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole (CID 53322836) is 5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole is Cc1cc([C@@H]2C3CCC(C[C@@H]2c2ccc(Cl)c(Cl)c2)S3)on1.
What is the InChIKey of 5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole?
The InChIKey is JHGFPQGHZNDWJN-LOGSSTAJSA-N. The full InChI is InChI=1S/C17H17Cl2NOS/c1-9-6-15(21-20-9)17-12(8-11-3-5-16(17)22-11)10-2-4-13(18)14(19)7-10/h2,4,6-7,11-12,16-17H,3,5,8H2,1H3/t11?,12-,16?,17-/m1/s1.
What are the key properties of 5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole?
5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole has a molecular weight of 354.30 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S)-3-(3,4-dichlorophenyl)-8-thiabicyclo[3.2.1]octan-2-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 53322836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).