3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one

C24H18ClNO4S — CID 162670056

IUPAC3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
SMILESCS(=O)(=O)c1ccc(C2C(c3ccc(Cl)cc3)=NOC23Cc2ccccc2C3=O)cc1
InChIInChI=1S/C24H18ClNO4S/c1-31(28,29)19-12-8-15(9-13-19)21-22(16-6-10-18(25)11-7-16)26-30-24(21)14-17-4-2-3-5-20(17)23(24)27/h2-13,21H,14H2,1H3
InChIKeyHMRZPWLQURMUMV-UHFFFAOYSA-N
MW451.93 g/mol
LogP4.44
Rot. Bonds3

About 3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one

3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one (PubChem CID 162670056) has the molecular formula C24H18ClNO4S and a molecular weight of 451.93 g/mol. Its IUPAC name is 3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one.

Molecular Properties

Compound Name3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
PubChem CID162670056
Molecular FormulaC24H18ClNO4S
Molecular Weight451.93 g/mol
Exact Mass451.06
IUPAC Name3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one
SMILESCS(=O)(=O)c1ccc(C2C(c3ccc(Cl)cc3)=NOC23Cc2ccccc2C3=O)cc1
InChIInChI=1S/C24H18ClNO4S/c1-31(28,29)19-12-8-15(9-13-19)21-22(16-6-10-18(25)11-7-16)26-30-24(21)14-17-4-2-3-5-20(17)23(24)27/h2-13,21H,14H2,1H3
InChIKeyHMRZPWLQURMUMV-UHFFFAOYSA-N
XLogP4.44
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
The IUPAC name of 3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one (CID 162670056) is 3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one.
What is the SMILES notation for 3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
The canonical SMILES for 3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one is CS(=O)(=O)c1ccc(C2C(c3ccc(Cl)cc3)=NOC23Cc2ccccc2C3=O)cc1.
What is the InChIKey of 3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
The InChIKey is HMRZPWLQURMUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClNO4S/c1-31(28,29)19-12-8-15(9-13-19)21-22(16-6-10-18(25)11-7-16)26-30-24(21)14-17-4-2-3-5-20(17)23(24)27/h2-13,21H,14H2,1H3.
What are the key properties of 3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one?
3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one has a molecular weight of 451.93 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4-chlorophenyl)-4'-(4-methylsulfonylphenyl)spiro[3H-indene-2,5'-4H-1,2-oxazole]-1-one is sourced from PubChem (CID 162670056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).