2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C25H21ClN4O4S — CID 154854488

IUPAC2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cc(C)cc(-c2nnc(CN3C(=O)N(c4cc(Cl)ccc4C)S(=O)(=O)c4ccccc43)o2)c1
InChIInChI=1S/C25H21ClN4O4S/c1-15-10-16(2)12-18(11-15)24-28-27-23(34-24)14-29-20-6-4-5-7-22(20)35(32,33)30(25(29)31)21-13-19(26)9-8-17(21)3/h4-13H,14H2,1-3H3
InChIKeyZGZPBTOHDKCHGW-UHFFFAOYSA-N
MW508.99 g/mol
LogP5.65
Rot. Bonds4

About 2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 154854488) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is 2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID154854488
Molecular FormulaC25H21ClN4O4S
Molecular Weight508.99 g/mol
Exact Mass508.10
IUPAC Name2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cc(C)cc(-c2nnc(CN3C(=O)N(c4cc(Cl)ccc4C)S(=O)(=O)c4ccccc43)o2)c1
InChIInChI=1S/C25H21ClN4O4S/c1-15-10-16(2)12-18(11-15)24-28-27-23(34-24)14-29-20-6-4-5-7-22(20)35(32,33)30(25(29)31)21-13-19(26)9-8-17(21)3/h4-13H,14H2,1-3H3
InChIKeyZGZPBTOHDKCHGW-UHFFFAOYSA-N
XLogP5.65
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.99
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 154854488) is 2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is Cc1cc(C)cc(-c2nnc(CN3C(=O)N(c4cc(Cl)ccc4C)S(=O)(=O)c4ccccc43)o2)c1.
What is the InChIKey of 2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is ZGZPBTOHDKCHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-15-10-16(2)12-18(11-15)24-28-27-23(34-24)14-29-20-6-4-5-7-22(20)35(32,33)30(25(29)31)21-13-19(26)9-8-17(21)3/h4-13H,14H2,1-3H3.
What are the key properties of 2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 508.99 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylphenyl)-4-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 154854488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).