4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione

C16H13ClN2O2S — CID 70681830

IUPAC4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
SMILESCc1ccc(-n2sc(=O)n(Cc3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C16H13ClN2O2S/c1-11-5-7-14(8-6-11)19-15(20)18(16(21)22-19)10-12-3-2-4-13(17)9-12/h2-9H,10H2,1H3
InChIKeyCATUBTPCKVYYOC-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.07
Rot. Bonds3

About 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione

4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione (PubChem CID 70681830) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
PubChem CID70681830
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
SMILESCc1ccc(-n2sc(=O)n(Cc3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C16H13ClN2O2S/c1-11-5-7-14(8-6-11)19-15(20)18(16(21)22-19)10-12-3-2-4-13(17)9-12/h2-9H,10H2,1H3
InChIKeyCATUBTPCKVYYOC-UHFFFAOYSA-N
XLogP3.07
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione (CID 70681830) is 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione is Cc1ccc(-n2sc(=O)n(Cc3cccc(Cl)c3)c2=O)cc1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione?
The InChIKey is CATUBTPCKVYYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-11-5-7-14(8-6-11)19-15(20)18(16(21)22-19)10-12-3-2-4-13(17)9-12/h2-9H,10H2,1H3.
What are the key properties of 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione?
4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione has a molecular weight of 332.81 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione is sourced from PubChem (CID 70681830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).