5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one

C22H24ClFN4O4S — CID 171096359

IUPAC5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccc(F)c([C@@H](C)[C@@H](c2n[nH]c(=O)o2)N2C(C)N(C)c3cc(Cl)ccc3S2(=O)=O)c1C
InChIInChI=1S/C22H24ClFN4O4S/c1-11-6-8-16(24)19(12(11)2)13(3)20(21-25-26-22(29)32-21)28-14(4)27(5)17-10-15(23)7-9-18(17)33(28,30)31/h6-10,13-14,20H,1-5H3,(H,26,29)/t13-,14?,20+/m1/s1
InChIKeyXNXRVYMVCFGOTN-ADKFOTCNSA-N
MW494.98 g/mol
LogP4.10
Rot. Bonds4

About 5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one

5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 171096359) has the molecular formula C22H24ClFN4O4S and a molecular weight of 494.98 g/mol. Its IUPAC name is 5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID171096359
Molecular FormulaC22H24ClFN4O4S
Molecular Weight494.98 g/mol
Exact Mass494.12
IUPAC Name5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccc(F)c([C@@H](C)[C@@H](c2n[nH]c(=O)o2)N2C(C)N(C)c3cc(Cl)ccc3S2(=O)=O)c1C
InChIInChI=1S/C22H24ClFN4O4S/c1-11-6-8-16(24)19(12(11)2)13(3)20(21-25-26-22(29)32-21)28-14(4)27(5)17-10-15(23)7-9-18(17)33(28,30)31/h6-10,13-14,20H,1-5H3,(H,26,29)/t13-,14?,20+/m1/s1
InChIKeyXNXRVYMVCFGOTN-ADKFOTCNSA-N
XLogP4.10
TPSA99.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

CID 171096400
CID 171096400
5-[(1S,2R)-1-[6-chloro-4-(oxan-4-yl)-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096713
5-[(1S,2R)-1-(6-chloro-4,7-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096538
5-[(1S,2R)-1-[6-chloro-4-[(3S)-oxan-3-yl]-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 176931540
5-[(1S,2R)-1-[6-chloro-1,1-dioxo-4-[[(2S)-oxolan-2-yl]methyl]-3H-1λ6,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096422
6-chloro-2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-N,N,4-trimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazine-8-carboxamide
CID 171096771
5-[(1S,2R)-1-(8-acetyl-6-chloro-4-cyclopropyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096426
5-[(1S,2R)-1-[7-chloro-8-(methoxymethyl)-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096402
5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 138535888
[2-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-6-yl] benzoate
CID 171096509
5-[1-[8-(bromomethyl)-6-chloro-4-methyl-1-oxo-3H-1λ4,2,4-benzothiadiazin-2-yl]-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096521
5-[(1S,2R)-1-(8-acetyl-6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
CID 171096418

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one (CID 171096359) is 5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one is Cc1ccc(F)c([C@@H](C)[C@@H](c2n[nH]c(=O)o2)N2C(C)N(C)c3cc(Cl)ccc3S2(=O)=O)c1C.
What is the InChIKey of 5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is XNXRVYMVCFGOTN-ADKFOTCNSA-N. The full InChI is InChI=1S/C22H24ClFN4O4S/c1-11-6-8-16(24)19(12(11)2)13(3)20(21-25-26-22(29)32-21)28-14(4)27(5)17-10-15(23)7-9-18(17)33(28,30)31/h6-10,13-14,20H,1-5H3,(H,26,29)/t13-,14?,20+/m1/s1.
What are the key properties of 5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 494.98 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-1-(6-chloro-3,4-dimethyl-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 171096359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).